Matsunaga Laboratory

Multicrystalline informatics applied to multicrystalline silicon for unraveling the microscopic root cause of dislocation generation,
K. Yamakoshi, Y. Ohno*, K. Kutsukake, T. Kojima, T. Yokoi, H. Yoshida, H. Tanaka, X. Liu, H. Kudo, N. Usami*, 
Advanced Materials, 36(8), 2308599, 22 Feb. 2024

The effect of room-temperature plastic deformation in darkness on the photoluminescence properties of ZnS,
Y. Ogura (Y. Oshima)*, A. Nakamura, T. Kameyama, Y. Kurokawa, E. Tochigi, N. Shibata, T. Torimoto, S. Hoshino, T. Yokoi, K. Matsunaga, 
Journal of the American Ceramic Society, 107 (4), 2040-2047, 1 Feb. 2024

Bringing the photoplastic effect in ZnO to light: A photoindentation study on pyramidal slip,
H. Oguri*, Y. Li, E. Tochigi, X. Fang, K. Tanigaki, Y. Ogura (Y. Oshima), K. Matsunaga, A. Nakamura,
Journal of the European Ceramic Society, 44(2), 1301-1305, Feb. 2024

Electronic and atomic structures of Shockley-partial dislocations in CdX (X = S, Se and Te),
S. Hoshino*, T. Yokoi, Y. Ogura (Y. Oshima), K. Matsunaga,
Journal of the Ceramic Society of Japan, 131(10), 613-620, 1 Oct. 2023

Photoplastic effect in MgO single crystals,
Y. Ogura (Y. Oshima)*, Y. Tsuchiya, S. Hoshino,  T. Yokoi, K. Matsunaga,
Journal of the Ceramic Society of Japan, 131(10), 628-631, 1 Oct. 2023

Direct observation of intrinsic core structure of a partial dislocation in ZnS,
B. Feng*, S. Hoshino, B. Miao, J. Wei, Y. Ogura (Y. Oshima), A. Nakamura, E. Tochigi, K. Matsunaga, Y. Ikuhara, N. Shibata,
Journal of the Ceramic Society of Japan, 131(10), 659-664, 1 Oct. 2023

Grain boundary segregation of Y and Hf dopants in α-Al₂O₃: A Monte Carlo simulation with artificial-neural-network potential and DFT calculation,
T. Yokoi*, A. Hamajima, Y. Ogura (Y. Oshima), K. Matsunaga,
Journal of the Ceramic Society of Japan, 131(10), 751-761, 1 Oct. 2023

Strain-rate insensitive photoindentation pop-in behavior in ZnS single crystals at room temperature,
Y. Li*, H. Oguri, A. Matsubara, E. Tochigi, X. Fang, Y. Ogura (Y. Oshima), K. Matsunaga, A. Nakamura,
Journal of the Ceramic Society of Japan, 131(10), 685-689, 1 Oct. 2023

Anharmonicity in grain boundary energy for Al: thermodynamic integration with artificial-neural-network potential,
M. Matsuura, T. Yokoi*, Y. Ogura (Y. Oshima), K. Matsunaga, 
Scripta Materialia, 236, 115685, Nov. 2023

Shedding new light on the dislocation-mediated plasticity in wurtzite ZnO single crystals by photoindentation,
Y. Li*, X. Fang, E. Tochigi, Y. Ogura (Y. Oshima), S. Hoshino, T. Tanaka, H. Oguri, S. Ogata, Y. Ikuhara, K. Matsunaga, A. Nakamura,

Journal of Materials Science & Technology, 156, 206-216, 1 Sep. 2023

Grain-boundary thermodynamics with artificial-neural-network potential: Its ability to predict the atomic structures, energetics and lattice vibrational properties for Al,
T. Yokoi*, M. Matsuura, Y. Ogura (Y. Oshima), K. Matsunaga,
Physical Review Materials, 7 (5),053803, 17 May 2023

Atomic and electronic structure of grain boundaries in α-Al2O3: A combination of machine learning, first-principles calculation and electron microscopy,
T. Yokoi*, A. Hamajima, J. Wei, B. Feng, Y. Ogura (Y. Oshima), K. Matsunaga, N. Shibata, Y. Ikuhara,
Scripta Materialia, 229, 115368, May 2023

Room-temperature plastic deformation modes of cubic ZnS crystals,
S. Kitou*, Y. Ogura (Y. Oshima), A. Nakamura, K. Matsunaga, H. Sawa, 
Acta Materialia, 247, 118738, 1 April. 2023

Atomic structures of grain boundaries for Si and Ge: A simulated annealing method with artificial-neural-network interatomic potentials,
T. Yokoi*, Y. Oshima, K. Matsunaga,
Journal of Physics and Chemistry of Solids, 173, 111114, Feb. 2023

Ca-vacancy effect on stability of substitutional divalent cations in calcium-deficient hydroxyapatite,
T. Saito, Y. Ishikawa, Y. Noda, T. Yokoi, Y. Oshima, A. Nakamura, K. Matsunaga*, 
Journal of the American Ceramic Society, 106 (2), 1587-1596, Feb. 2023

DFT calculations of carrier-trapping effects on atomic structures of 30° partial dislocation cores in zincblende II-VI group zinc compounds,
S. Hoshino, Y. Oshima, T. Yokoi, A. Nakamura, K. Matsunaga*,
Physical Review Materials, 7 (1) 013603, 17 Jan. 2023

Orthorhombic Distortion-induced Anatase-like Optoelectronic Properties of Rutile TiO₂,
B. Chen*, K. Kang, H. Jeen, Y. Zhang, J. Lin, B. Feng, Y. Ikuhara, S. Hoshino, K. Matsunaga, and H. Ohta*,
Journal of Applied Physics, 132 (18), 185301, Nov. 2022

Improved adhesion of TiN coatings on Al2O3–carbide composites by DFT calculations and experimental arc-PVD synthesis,

T. Nishi, J. Moteki, T. Kurahashi, T. Hishida, K. Matsunaga,

Journal of the American Ceramic Society, 105 (7), 4859-4869, July 2022

Most downloaded article 2023

Atomic structures and stability of finite-size extended interstitial defects in silicon: Large-scale molecular simulations with a neural-network potential,
M. Ohbitsu*, T. Yokoi, Y. Noda, E. Kamiyama, T. Ushiro, H. Nagaoka, K. Sueoka, K. Matsunaga, 
Scripta Materialia, 214, 114650, June 2022

First-principles analysis of oxide-ion conduction mechanism in Si-deficient lanthanum silicate apatite,
Y. Ogura*, T. Yokoi, K. Fujii, M. Yashima, K. Matsunaga,
The Journal of Physical Chemistry C, 126 (13), 5805–5812, April 2022

Accurate prediction of grain boundary structures and energetics in CdTe: A machine-learning potential approach,
T. Yokoi*, K. Adachi, S. Iwase, K. Matsunaga,
Physical Chemistry Chemical Physics, 24 (3), 1620–1629, Dec. 2021 

Effect of La vacancies on the oxide-ion conduction in lanthanum silicate apatites,
Y. Ogura*, T. Yokoi, K. Fujii, M. Yashima, K. Matsunaga,
Solid State Ionics 373 (2021) 115793, Dec. 2021

Preferential Growth Mode of Large-Sized Vacancy Clusters in Silicon: A Neural-Network Potential and First-Principles Study,
T. Ushiro, T. Yokoi, Y. Noda*, E. Kamiyama, M. Ohbitsu, H. Nagakura, K. Sueoka*, K. Matsunaga,
The Journal of Physical Chemistry C, 125 (48), 26869–26882, Dec. 2021

Grain-size dependence and anisotropy of nanoscale thermal transport in MgO,
S. Fujii*, K. Funai, T. Yokoi, M. Yoshiya,
Applied Physics Letters, 119 (23), 231604, Published Online: 07 Dec. 2021

First-principles based theoretical calculations of atomic structures of hydroxyapatite surfaces and their charge states in contact with aqueous solutions,
T. Saito*, T. Yokoi, A. Nakamura, K. Matsunaga,
RSC Advances, 2021, 11 (54), 34004–34014, Published online Oct. 2021 

Segregation mechanism of arsenic dopants at grain boundaries in silicon,
Y. Ohno*, T. Yokoi, Y. Shimizu, J. Ren, K. Inoue, Y. Nagai, K. Kutsukake, K. Fujiwara, A. Nakamura, K. Matsunaga, H. Yoshida,
Science and Technology of Advanced Materials: Methods, 1 (1), 169–180, Published online: Sep. 2021 

Differential clustering of self-interstitials during Si crystal growth,
E. Kamiyama*, T. Yokoi, Y. Noda, K. Sueoka,
Journal of Crystal Growth, 574, 126313, Nov. 2021 

Direct imaging of atomistic grain boundary migration,
J. Wei, B. Feng*, R. Ishikawa, T. Yokoi, K. Matsunaga, N. Shibata, Y. Ikuhara,
Nature Materials ,20 (7), 951–955, July 2021 

Conceptual Framework for Dislocation Modified Conductivity in Oxide Ceramics Deconvoluting Mesoscopic Structure, Core, and Space Charge Exemplified for SrTiO₃,
L. Porz*, T. Frömling, A. Nakamura, N. Li, R. Maruyama, K. Matsunaga, P. Gao, H. Simons, C. Dietz, M. Rohnke, J. Janek, J. Rödel*,
ACS Nano, 15 (6), 9355－9367, June 2021

Nitriding synthesis and structural change of phosphorus nitrides at high pressures,
K. Niwa*, Y. Iijima, M. Ukita, R. Toda, K. Toyoura, T. Sasaki, K. Matsunaga, N.A. Gaida, M. Hasegawa,
Journal of Raman Spectroscopy, 52 (5), 1064–1072, May 2021 

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics,
T. Yokoi*, K. Ikawa, A. Nakamura, K. Matsunaga,

Physical Chemistry Chemical Physics,2021, 23 (16), 10018－10129, May 2021

Dislocation-toughened ceramics,
L. Porz*, A. J. Klomp, X. Fang, N. Li, C. Yrim, C. Detlefs, E. Bruder, M. Höfling, W. Rheinheimer, E. A. Patterson, P. Gao, K. Durst,

A. Nakamura, K. Albe, H. Simons, J. Rödel,
Materials Horizons, 2021, 8 (5), 1528–1537, May 2021

Switching the fracture toughness of single-crystal ZnS using light irradiation,
T. Zhu, K. Ding, Y. Oshima, A. Amiri, E. Bruder, R. W. Stark, K. Durst, K. Matsunaga, A. Nakamura*, X Fang*,
Applied Physics Letters, 118 (15), 154103, April 2021

Photoindentation: A New Route to Understanding Dislocation Behavior in Light,
A. Nakamura*, X. Fang, A. Matsubara, E. Tochigi, Y. Oshima, T. Saito, T. Yokoi, Y. Ikuhara, K. Matsunaga,
Nano Letters, 21 (5), 1962–1967, March 2021

Donor and acceptor-like self-doping by mechanically induced dislocations in bulk TiO₂,
Q. K. Muhammad*, L. Porz, A. Nakamura, K. Matsunaga, M. Rohnke, J. Janek, J. Rödel, T. Frömling,
Nano Energy, 85, 105994, March 2021

Dislocation-based crack initiation and propagation in single-crystal SrTiO₃,
X. Fang*, K. Ding, C. Minnert, A. Nakamura, K. Durst,
Journal of Materials Science, 56 (9), 5479–5492,  March 2021

Stable and metastable structures and their energetics of asymmetric tilt grain boundaries in MgO: A simulated annealing approach,
 T. Yokoi*, Y. Kondo, K. Ikawa, A. Nakamura, K. Matsunaga,
Journal of Materials Science,56 (4), 3183–3196, Feb. 2021

Crystal and Electronic Structures of MoSi₂-Type CrGe₂ Synthesized under High Pressure,
T. Sasaki*, K. Kanie, T. Yokoi, K. Niwa, N.A. Gaida, K. Matsunaga, M. Hasegawa,
Inorganic Chemistry, 60 (3), 1767-1772, Feb. 2021

Advanced superhard composite materials with extremely improved mechanical strength by interfacial segregation of dilute dopants,

T. Nishi*, K. Matsunaga, T Mitsuoka, Y. Okimura, Y. Katsu,
Scientific Reports, 10, 21008, Dec. 2020 

Nanoscale to microscale reversal in room-temperature plasticity in SrTiO₃ by tuning defect concentration,
X. Fang*, K. Ding, S. Janocha, C. Minnert, W. Rheinheimer, T. Frömling, K. Durst, A. Nakamura, J. Rödel
Scripta Materialia, 188, 228-232, Nov. 2020

First-principles analysis of oxide-ion conduction mechanism in neodymium silicate,
Y. Ogura*, T. Yokoi, K. Toyoura, K. Matsunaga,
Solid State Ionics, 355 , 115367, Nov. 2020

Bridging the Gap between Bulk Compression and Indentation Test on Room-Temperature Plasticity in Oxides: Case Study on SrTiO₃,
X. Fang*, L. Porz, K. Ding, A. Nakamura
Crystals, 10(10), 933, Oct. 2020

Carrier-trapping induced reconstruction of partial-dislocation cores responsible for light-illumination controlled plasticity in an inorganic semiconductor,
K. Matsunaga*, S. Hoshino , U. Masaya, Y. Oshima, T. Yokoi, A. Nakamura,
Acta Materialia, 195, 645-653, Aug. 2020

Room-temperature creep deformation of cubic ZnS crystals under controlled light conditions,
Y. Oshima*, A. Nakamura, K.P.D. Lagerlöf,  T. Yokoi, K. Matsunaga, 
Acta Materialia, 195, 690-697, Aug. 2020

Influence of dislocations on thermal conductivity of strontium titanate,
M. Johanning*, L. Porz, J. Dong, A. Nakamura, J-F. Li, J. Rödel,
Applied Physics Letters, 117 (2), 021902, July 2020

Formation energies and site preference of substitutional divalent cations in carbonated apatite,
T. Saito*, T. Yokoi, A. Nakamura, K. Matsunaga,
Journal of the American Ceramic Society, 103 (9), 5354–5364, May 2020

Quantitative prediction of grain boundary thermal conductivities from local atomic environments,
S. Fujii*, T. Yokoi, C.A.J. Fisher, H. Moriwake, M. Yoshiya,
Nature Communications, 11, 1854, April 2020

Direct Measurement of Electronic Band Structures at Oxide Grain Boundaries,
J. Wei*, T. Ogawa, B. Feng, T. Yokoi, R. Ishikawa, A. Kuwabara, K. Matsunaga, N. Shibata, Y. Ikuhara
Nano Letters, 20 (4), 2530-2536, April 2020

Role of phonons on phase stabilization of RE2Si2O7over wide temperature range (RE = Yb, Gd),
S. Fujii*, A. Ioki, T. Yokoi, M. Yoshiya,
Journal of the European Ceramic Society, 40 (3), 780-788, March 2020

Dependence of excess vibrational entropies on grain boundary structures in MgO: A first-principles lattice dynamics,
T. Yokoi, Y. Arakawa, K. Ikawa, A. Nakamura, K. Matsunaga,
Physical Review Materials, 4 (2) 026002, Feb. 2020

Neural-network interatomic potential for grain boundary structures and their energetics in silicon,
T. Yokoi, Y. Noda, A. Nakamura, K. Matsunaga,
Physical Review Materials, 4 (1) 014605, Jan. 2020

First principles calculations of surface dependent electronic structures: a study on β-FeOOH and γ-FeOOH,
Y. Sakamoto, Y. Noda, K. Ohno, K. Koike, K. Fujii, T. M. Suzuki, T. Morikawa, S. Nakamura*,
Physical Chemistry Chemical Physics, 21(34), 18486-18494, Sep. 2019

Electronic and Atomic Structures of Dislocations in an Inorganic Semiconductor Showing Unexpected Large Plasticity at Room Temperature,
K. Matsunaga*, Y. Oshima, A. Nakamura,
AMTC Letters, 6, 188-189, June 2019

Neural-Network Interatomic Potential for Grain Boundary Structures in Silicon,
T. Yokoi*, Y. Noda, A. Nakamura, K. Matsunaga,
AMTC Letters, 6, 250-251, June 2019

Neural-Network Interatomic Potentials for Carbon Segregated Silicon Grain Boundaries,
Y. Noda*, T. Yokoi, A. Nakamura, K. Matsunaga,
AMTC Letters, 6, 226-227, June 2019

Room-Temperature Deformation Behavior of Cubic Zinc Sulfide Single Crystals under Controlled Light Conditions,
Y. Oshima*, A. Nakamura, T. Yokoi, K. Matsunaga,
AMTC Letters, 6, 154-155, June 2019

Theoretical Investigation of Charge States on Hydroxyapatite Surfaces,
T. Saito*, T. Yokoi, Y. Noda, A. Nakamura,K. Matsunaga,
AMTC Letters, 6, 242-243, June 2019

Atomistic mechanisms of thermal transport across symmetric tilt grain boundaries in MgO,
S. Fujii*, T. Yokoi, M. Yoshiya,
Acta Materialia 171, 154-162, June 2019

Computational investigation of the Mg-ion conductivity and phase stability of MgZr₄(PO₄)₆,
K. Nakano*, Y. Noda, N. Tanibata, M. Nakayama, K. Kajiharaf, K. Kanamuraf ,
RSC Advances, 22 (9), 12590-12595, April 2019

Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide,
M. Ukita*, R. Nagahara, Y. Oshima, A. Nakamura, T. Yokoi, K. Matsunaga,
Materials Transactions, 60(1), 99-104, Jan. 2019

Ca doping effect on the Li-ion conductivity in NASICON-type solid electrolyte LiZr₂(PO₄)₃: A first-principles molecular dynamics study,
Y. Noda*, K. Nakano, M. Otake, R. Kobayashi, M. Kotobuki, L. Lu, M. Nakayama,
APL Materials, 6 (6), 060702, June 2018

Electronic and Atomic Structures of Edge and Screw Dislocations in Rock Salt Structured Ionic Crystals,
M. Ukita*, A. Nakamura, T. Yokoi, K. Matsunaga,
Philosophical Magazine, 98(24), 2189-2204, June 2018

Dissociation reaction of the 1/3 <^–1101> edge dislocation in α-Al₂O₃,
E. Tochigi*, T. Mizoguchi, E. Okunishi, A. Nakamura, N. Shibata, Y. Ikuhara,
Journal of Materials Science, 53, 8049–8058, June 2018

Oxide-Ion Conduction via Interstitials in Scheelite-Type LaNbO₄: A First-Principles Study,
K. Toyoura*, Y. Sakakibara, T. Yokoi, A. Nakamura, K. Matsunaga,
Journal of Materials Chemistry A, 25(6), 12004-12011, May 2018

Interaction of sodium atoms with stacking faults in silicon with different Fermi levels,
Y. Ohno*, H. Morito, K. Kutsukake, I. Yonenaga, T. Yokoi, A. Nakamura, K. Matsunaga,
Applied Physics Express, 11(6), 061303, May 2018

Extraordinary plasticity of an inorganic semiconductor in darkness,
Y. Oshima, A. Nakamura*, K. Matsunaga*,
Science, 360 (6390), 772-774, May 2018

Dislocation Structures in Low-angle Grain Boundaries of α-Al₂O₃,
E. Tochigi*, A. Nakamura, N. Shibata, Y. Ikuhara,
Crystals, 8(3), 133, March 2018

Structure of the basal edge dislocation in ZnO,
A. Nakamura*, E. Tochigi, R. Nagahara, Y. Furushima, Y. Oshima, Y. Ikuhara, T. Yokoi, K. Matsunaga,
Crystals, 8(3), 127, March 2018

Atomistic simulations of grain boundary transformation under high pressures in MgO,
T. Yokoi*, M. Yoshiya,
Physica B: Condensed Matter, 532, 2-8, March 2018

<10-10> Dislocation at a {2-1-10} low-angle grain boundary in LiNbO₃,
Y. Furushima, A. Nakamura*, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
Journal of Materials Science, 53, 333-344, Jan. 2018

Room-temperature plastic deformation of strontium titanate crystals grown from different chemical compositions,
A. Nakamura*, K. Yasufuku, Y. Furushima, K. Toyoura, K.P.D. Lagerlof, K. Matsunaga,
Crystals, 7(11), 351, Nov. 2017

Physical Origin of Unusual Anisotropic Motion of Columnar Oxygen Ions in Apatite-Type Fast Ionic Conductor of Lanthanum Silicate,
K. Matsunaga*, K. Imaizumi, A. Nakamura, K. Toyoura,
The Journal of Physical Chemistry C, 121 (38), 20621-20628, Sep. 2017

Ionic conduction mechanisms of apatite-type lanthanum silicate and germanate from first principles,
K. Matsunaga*,
Journal of the Ceramic Society of Japan, 125(9), 670-676, Sep. 2017

Nonstoichiometric [012] dislocation in strontium titanate,
Y. Furushima, Y. Arakawa, A. Nakamura*, E. Tochigi, K. Matsunaga,
Acta Materialia, 135, 103–111, Aug. 2017

Another origin of yield drop behavior in sapphire deformed via basal slip: Recombination of climb-dissociated partial dislocations,
A. Nakamura*, K. Matsunaga, E. Tochigi, N. Shibata, Y. Ikuhara, K.P.D. Lagerlöf,
Scripta Materialia, 138, 109-113, June 2017

Direct Observation of Impurity Segregation at Dislocation Cores in an Ionic Crystal,
E. Tochigi*, Y. Kezuka, A. Nakamura, A. Nakamura, N. Shibata, Y. Ikuhara,
Nano Letters, 17 (5), 2908-2912, April 2017

Cooperative oxide-ion conduction in apatite-type lanthanum germanate – A first principles study,
K. Imaizumi*, K. Toyoura, A. Nakamura, K. Matsunaga,
Journal of the Ceramic Society of Japan, 125(3), 105-111, March 2017

First-principles calculations on slip system activation in the rock salt structure: Electronic origin of ductility in silver chloride,
A. Nakamura*, M. Ukita, N. Shimoda, Y. Furushima, K. Toyoura, K. Matsunaga,
Philosophical Magazine, 97(16), 1281-1310, Feb. 2017

A First-Principles Study on Proton Conductivity of Acceptor-Doped Tin Pyrophosphate,
K. Toyoura*, J. Terasaka, A. Nakamura, K. Matsunaga,
Physical Chemistry, C 121(3), 1578-1584, Jan. 2017

Pressure-induced phase transition of calcite and aragonite: A first principles study,
M. Ukita*, K. Toyoura, A. Nakamura, K. Matsunaga,
Journal of Applied Physics, 120(14), 142118 (8 pages), Oct. 2016

Dislocation structures and electrical conduction properties of low angle tilt grain boundaries in LiNbO₃,
Y. Furushima, A. Nakamura*, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga, 　
Journal of Applied Physics, 120(14), 142107 (10 pages) , Oct. 2016

Atomic structure characterization of stacking faults on the {1100} plane in α-alumina by scanning transmission electron microscopy,
E. Tochigi*, S. D. Findlay, E. Okunishi, T. Mizoguchi, A. Nakamura, N. Shibata, Y. Ikuhara,
AIP Conference Proceedings, 1763(1) , 050003, Aug. 2016

Adsorption sites of single noble metal atoms on the rutile TiO2 (110) surface influenced by different surface oxygen vacancies,
K. Matsunaga*, T.Y.Chang, R. Ishikawa, Q.Dong, K. Toyoura, A. Nakamura, Y. Ikuhara, N. Shibata,
Journal of Physics: Condensed Matter, 28(17), 175002, May 2016

Room-temperature deformation behavior of SrTiO3 single crystals with different chemical compositions,
A. Nakamura, K. Yasufuku, Y. Furushima, K. Toyoura, K. Matsunaga,
AMTC Letters, 5, 184, May 2016

Experimental and Theoretical Investigation of the Stacking Fault on the (0001) Plane in Alumina,
E. Tochigi, T. Mizoguchi, A. Nakamura, N. Shibata, Y. Ikuhara ,
AMTC Letters, 5, 178, May 2016

Conduction behavior of interstitial oxide-ion in apatite-type oxide-ion conductors,
K. Imaizumi, K. Toyoura, K. Matsunaga,
AMTC Letters, 5, 110, May 2016

Dislocation structures at (0001)/<112-0> low-angle tilt grain boundaries in lithium niobate,
Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara,　K. Toyoura, K. Matsunaga,
AMTC Letters, 5, 40, May 2016

Atomic structure and energy of {001}<110> edge dislocations in AgCl and NaCl: A first principles study,
M. Ukita, K. Toyoura, A. Nakamura, K. Matsunaga,
AMTC Letters, 5, 126, May 2016

A First-Principles Study on Proton and Hydroxide-Ion Conduction in Acceptor- and Donner-Doped Tin Pyrophosphate ,
K. Toyoura, J. Terasaka, A. Nakamura, K. Matsunaga,
AMTC Letters, 5, 86, May 2016

Machine-learning-based selective sampling procedure for identifying the low-energy region in a potential energy surface: A case study on proton conduction in oxides,
K. Toyoura*, D. Hirano, A. Seko, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara, I. Takeuchi,
Physical Review B, 93(5), 054112/1-11, Feb. 2016

Strong correlation in 1D oxygen-ion conduction of apatite-type lanthanum silicate,
K. Imaizumi, K. Toyoura*, A. Nakamura, K. Matsunaga,
Journal of Physics: Condensed Matter, 27(36) , 365601, Sep. 2015

First-principles calculations of divalent substitution of Ca2+ in tricalcium phosphates,
K. Matsunaga*, T. Kubota, K. Toyoura, A. Nakamura,
Acta Biomaterialia, 23, 329-337, Sep. 2015

First-principles study on phase transition and ferroelectricity in pseudo-Ilmenite lithium niobate and tantalate,
K. Toyoura*, M. Ohta, A. Nakamura, K. Matsunaga,
Journal of Applied Physics, 118(6), 064103, Aug. 2015

Ab initio simulation of elastic and mechanical properties of Zn- and Mg-doped Hydroxyapatite,
S. Aryal*, K. Matsunaga, W.Y. Ching,
Journal of the Mechanical Behavior of Biomedical Materials, 47, 135-146, July 2015

Dissociation of the 1/3 <-1101> dislocation and formation of the anion stacking fault on the basal plane in α-Al₂O₃,
E. Tochigi*, A. Nakamura, T. Mizoguchi, N. Shibata, Y. Ikuhara,
Acta Materialia, 91, 152-161, June 2015

First-Principles Analysis of Proton Conduction Mechanism in Pyrochlore-Structured Lanthanum Zirconate,
K. Toyoura*, A. Nakamura, K. Matsunaga, 　
The Journal of Physical Chemistry C, 119(10) , 8480-8487, April 2015

Hydroxide-ion incorporation and conduction mechanisms in tin pyrophosphate,
J. Terasaka, K. Toyoura*, A. Nakamura, K. Matsunaga, 　
Journal of Materials Chemistry A, 3(22), 11905-11911, April 2015

Fast and Anisotropic Proton Conduction in a Crystalline Polyphosphate,
N. Hatada*, K. Toyoura, T. Onishi, Y. Adachi, T. Uda , J. Phys. Chem. C, 　
The Journal of Physical Chemistry C , 118(51) , 29629-29635, Dec. 2014

Existence of basal oxygen vacancies on the rutile TiO₂ (110) surface,
K. Matsunaga*, Y. Tanaka, K. Toyoura, A. Nakamura, Y. Ikuhara, N. Shibata, 　
Physical Review B, 90(19), 195303, Nov. 2014

Stable sites and diffusion pathways of interstitial oxide ions in lanthanum germanate,
K. Imaizumi, K. Toyoura*, A. Nakamura, K. Matsunaga, 　
Solid State Ionics, 262, 512-516, Sep. 2014

First-principles analysis on proton diffusivity in La₃NbO₇,
K. Kato, K. Toyoura*, A. Nakamura, K. Matsunaga, 　
Solid State Ionics, 262, 472-475, Sep. 2014

The effect of chemical potential on the thermodynamic stability of carbonate ions in hydroxyapatite,
T. Kubota, A. Nakamura, K. Toyoura, K. Matsunaga*, 　
Acta Biomaterialia, 10 (8), 3716-3722, August 2014

A density functional study of vacancy formation in grain boundaries of undoped a-alumina,
T. Ogawa, A. Kuwabara, C. A. J. Fisher, H. Moriwakea, K. Matsunaga, K. Tsuruta, S. Kitaoka, 　
Acta Mater, 69, 365-371, May 2014

A Theoretical Study of Temperature Dependence Vacancy Formation at Grain Boundaries in Non-doped α-Alumina,
T. Ogawa, A. Kuwabara, C.A.J.Fisher, H. Moriwake, T. Matsudaira, K. Matsunaga, S. Kitaoka
AMTC Letters, 4 ,106-107, May 2014

The Structure of Screw Dislocations in an α-Al₂O₃ Bicrystal with a Low-angle Twist Grain Boundary,
E. Tochigi, Y. Kezuka, A. Nakamura, N. Shibata, Y. Ikuhara*,

AMTC Letters, 4 ,8-9, May 2014

Boundary Dislocations at a Low Angle Grain Boundary Including Twist Component in LiNbO₃,
A. Nakamura*, Y. Furushima, E.Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
AMTC Letters, 4 ,20-21, May 2014

Proton Incorporation and Migration in Monazite-Structured Oxides,
K. Toyoura*, A. Nakamura, K. Matsunaga,
AMTC Letters, 4 ,104-105, May 2014

Atomic Sites and Stability of Cs⁺ Adsorbed within NaA Zeolite,
K. Yoshida, K. Toyoura, K. Matsunaga, A. Nakamura, H. Kurata, Y. H. Ikuhara, Y. Sasaki,
AMTC Letters, 4 ,172-173, May 2014

First-Principles Study on Atomic Structure and Stability of Ferroelectric Domains in Lithium Niobate,
A. Goto, K. Toyoura, A. Nakamura, K. Matsunaga*,
AMTC Letters, 4 ,124-125, May 2014

First-Principles Study of Energetics of Slip Deformation in NaCl and AgCl,
N. Shimoda, Y. Furushima, K. Toyoura, A. Nakamura, K. Matsunaga*,
AMTC Letters, 4 ,128-129, May 2014

First-Principles Analyses of Proton Incorporation in Calcium Phosphate,
T. Sugimoto, K. Toyoura, A. Nakamura, K. Matsunaga*,
AMTC Letters, 4 ,126-127, May 2014

Proton Channels along Oxygen Octahedral Chains in La₃NbO₇,
K. Kato, K. Toyoura*, A. Nakamura, K. Matsunaga, 　
The Journal of Physical Chemistry C, 118 (18) , 9377-9384, April 2014

Cytotoxicity of stoichiometric hydroxyapatites with different crystallite sizes,
K. Shitara*, H. Murata, K. Watanabe, C. Kojima, Y. Sumida, A. Nakamura, A. Nakahira,  I. Tanaka, K. Matsunaga, 　
Journal of Asian Ceramic Societies, 2(1) , 64-67, March 2014

Core structure and dissociation energetics of basal edge dislocation in α-Al₂O₃: A combined atomistic simulation and transmission electron microscopy analysis,
K. Tsuruta*, E. Tochigi, Y. Kezuka, K. Takata, N. Shibata, A. Nakamura, Y. Ikuhara,
Acta Materialia, 65 , 76-84, Feb. 2014

Direct imaging of Pt single atoms adsorbed on TiO₂ (110) surfaces,
Chang T. Y., Y. Tanaka, R. Ishikawa K. Toyoura, K. Matsunaga, Y. Ikuhara, N. Shibata*,
Nano Letters, 14(1) , 134-138, Jan. 2014

Thermodynamic analysis using first-principles calculations of phases and structures of LixNi_0.5Mn_1.5O₄(0≤x≤1),
I. Kishida*, K. Orita, A. Nakamura Y. Yokogawa,
Journal of Power Sources, 241, 1-5, Nov. 2013

Quantum degeneracy in atomic point contacts revealed by chemical force and conductance,
Y. Sugimoto*, M. Ondráček, M. Abe, P. Pou, S. Morita, R. Pérez, F. Flores, and P. Jelínek,
Physical Review Letters, 111(10), 106803-1/-5, Sep. 2013

Role of tip chemical reactivity on atom manipulation process in dynamic force microscopy,
Y. Sugimoto*, A. Yurtsever, M. Abe, S. Morita, M. Ondráček, P. Pou, R. Pérez, and P. Jelínek,
ACS Nano, 7(8), 7370-7376, Aug. 2013

Hydrogen bond dynamics in proton-conducting lanthanum arsenate,
K. Toyoura*, K. Matsunaga,
The Journal of Physical Chemistry C 117(35), 18006-18012, Aug. 2013

Atomic sites and stability of Cs⁺ captured within zeolitic nanocavities,
K. Yoshida*, K. Toyoura, K. Matsunaga, A. Nakahira, H. Kurata, Y.H. Ikuhara, and Y. Sasaki,
Scientific Reports 3, 2457, Aug. 2013

Periodic Nanowire Array at the Crystal Interface,
A. Nakamura*, T. Mizoguchi, K. Matsunaga, T. Yamamoto, N. Shibata, and Y. Ikuhara,
ACS NANO, 7(7), 6297-6302, July 2013

Vapor Pressure Measurements on Lanthanum Polyphosphate and Ultraphosphate by Transpiration Method, 
N. Hatada*, K. Toyoura, Y. Nose, T. Uda,
The Journal of Chemical Thermodynamics, 61, 147-153, June 2013

Theoretical calculations of segregation behavior of zinc and magnesium at hydroxyapatite surface in contact with water,
M. Mori, K. Matsunaga*, T. Kubota, A. Goto, K. Toyoura, A. Nakamura, I. Tanaka,
Materials Transactions, 54(8), 1262-1267, June 2013

Simultaneous noncontact AFM and STM of Ag:Si(111)-(√3x√3)R30°,
A. Sweetman, A. Stannard, Y. Sugimoto, M. Abe, S. Morita, and P. Moriarty,
Physical Review B, 87(15), 075310-1/-8, April 2013

Force mapping on hydrogen terminated Si(111)-(7×7) surface,
A. Yurtsever*, Y. Sugimoto, H. Tanaka, M. Abe, S. Morita, M. Ondráček, P. Pou, R. Pérez, and P. Jelínek,
Physical Review B, 87, 155403-1/-10, April 2013

The VSC Adsorption on Hydrotalcite through Topochemical Reactions,
Y. Yokogawa*, Y. Yagi, H. Sano, A. Nakamura, I. Kishida,
Key Engineering Materials, 529-530, 650-653, Nov. 2012

Direct observation of the cleavage plane of sapphire by in-situ indentation TEM,
T. Sasaki, N. Shibata, K. Matsunaga, T. Yamamoto, and Y. Ikuhara,
Journal of the Ceramic Society of Japan, 120, 473-477, Nov. 2012

Time-Dependent Protein Adsorptive Behavior on/in Mesoporous Silica Materials,
Y. Yokogawa*, Y. Yamato, S. Ito, A. Nakamura, I. Kishida,
Key Engineering Materials, 529-530, 646-649, Nov. 2012

Proton conducting network in lanthanum orthophosphate,
K.Toyoura*, N. Hatada, Y. Nose, I. Tanaka, K. Matsunaga, and T. Uda,
The Journal of Physical Chemistry C, 116(36), 19117-19124, Aug. 2012

Effect of tip polarity on Kelvin probe force microscopy images of thin insulator CaF₂ films on Si(111),
A. Yurtsever*, Y. Sugimoto, M. Fukumoto, M. Abe, and S. Morita,
Applied Physics Letters, 101(8), 083119-1/-3, Aug. 2012

Defect chemistry of a BaZrO₃ ∑3 111 grain boundary by first principles calculations and space charge
theory, Jonathan M. Polfus, K. Toyoura, F. Oba, I. Tanaka and R. Haugsrud*,
Physical Chemistry Chemical Physics, 14(35), 12339-12346, July 2012

Nitrogen and hydrogen defect equilibria in Ca₁₂Al₁₄O₃₃: a combined experimental and computational study,
J M. Polfus, K. Toyoura, C. H. Hervoches, M. F. Sunding, I Tanaka, R Haugsrud*,
Journal of Materials Chemistry, 22(31), 15828-15835, July 2012

Boundary dislocations at a {1(_)21(_)0} / <101(_)0> low angle tilt grain boundary in LiNbO₃,
A. Nakamura*, E. Tochigi, J. Nakamura, I. Kishida and Y. Yokogawa,
Journal of Materials Science, 47, 5086-5096, July 2012

Theoretical Calculations of Oxide-Ion Diffusion Pathway in Apatite-Type Lanthanum Silicate,
K. Matsunaga*, K. Toyoura,
AMTC letters, 3, 246-247, May 2012

Dislocation structure of low angle tilt grain boundaries in LiNbO₃,
A. Nakamura, J. Nakamura, T. Yamamoto, I. Kishida, Y. Yokogawa, E. Tochigi,
AMTC Letters, 3, 40-41, May 2012

Proton transfer mechanism in lanthanum orthophosphate,
K. Toyoura*, N. Hatada, Y.Nose, T. Uda, I. Tanaka, K. Matsunaga,
AMTC letters, 3, 130-131, May 2012

First principles calculations of point defects in acceptor-doped BaZrO3,
A. Kuwabara*, K. Toyoura, Y. Koyama, Craig A.J. Fisher, F. Oba, K. Matsunaga, H. Moriwake, I. Tanaka,
AMTC letters, 3, 120-121, May 2012

Effect of cation disorder on the solubility and result of doping in oxides,
W. Xing, K. Toyoura, T. Norby*,
International Journal of Hydrogen Energy, 37(9), 8062-8065, May 2012

First-principles analysis of oxide-ion conduction mechanism in lanthanum silicate,
K. Matsunaga*, K. Toyoura,
Journal of Materials Chemistry, 22(15), 7265-7273, March 2012

First principle pseudopotential calculation of electron energy loss near edge structure of lattice imperfections,

T. Mizoguchi*, K. Matsunaga, E. Tochigi, Y. Ikuhara,
Micron, 43(1), 37-42, Jan. 2012

First-principles thermodynamics of La₂O₃-P₂O₅ pseudobinary system,
K. Toyoura, N. Hatada, Y. Nose, T. Uda, I. Tanaka,
PHYSICAL REVIEW B , 84(18), 184301-1-6, Nov. 2011

Grain boundary character dependence of oxygen grain boundary diffusion in alpha-Al₂O₃ bicrystals,

T. Nakagawa, H. Nishimura, I. Sakaguchi, N. Shibata, K. Matsunaga, T. Yamamoto, Y. Ikuhara*,

Scripta Mater, 65(6), 544-547, Sep. 2011

Alkali-metal adsorption and manipulation on hydroxylated TiO₂(110) surface using atomic force microscopy,
A. Yurtsever*, Y. Sugimoto, M. Abe, K. Matsunaga, I. Tanaka, S. Morita,

PHYSICAL REVIEW B, 84(8), 085413, Aug. 2011

Electronic and Atomic Structures of Crystal Defect Cores in Advanced Materials,

K. Matsunaga,

The 3rd Materials Research Meeting (MRM 2023) / The 24th IUMRS-International Conference in Asia (IUMRS-ICA 2023), (Kyoto, Japan)

11-16 Dec. 2023, Keynote speech

Artificial-neural-network potential for accurately predicting grain boundary thermodynamics,

T. Yokoi, M. Matsuura, Y. Ogura, K. Matsunaga,

The 3rd Materials Research Meeting (MRM 2023) / The 24th IUMRS-International Conference in Asia (IUMRS-ICA 2023), (Kyoto, Japan)

11-16 Dec. 2023, Poster

Quantum Monte Carlo Method for Formation Energies Point Defects in Si,

M. Yamada, T. Yokoi, Y. Ogura, K. Matsunaga,

The 3rd Materials Research Meeting (MRM 2023) / The 24th IUMRS-International Conference in Asia (IUMRS-ICA 2023), (Kyoto, Japan)

11-16 Dec. 2023, Poster

Artificial-neural-network descriptor and interatomic potential for accurately predicting interaction of lattice defects in Si,

M. Uchida, T. Yokoi, Y. Ogura, K. Matsunaga,

The 3rd Materials Research Meeting (MRM 2023) / The 24th IUMRS-International Conference in Asia (IUMRS-ICA 2023), (Kyoto, Japan)

11-16 Dec. 2023, Poster

Electronic and atomic structures of glide dislocations in inorganic semiconductors relevant to their light-illumination dependent mechanical behavior,

K. Matsunaga,

The 11th Pacific Rim International Conference on Advanced Materials and Processing (PRICM11), (Jeju, South Korea)

19-23 Nov. 2023, keynote speech

Artificial-neural-network potentials for accurately predicting lattice-defect properties,

T. Yokoi, M. Uchida, Y. Ogura0, K. Matsunaga,

The 15th Pacific Rim Conference of Ceramic Societies (PACRIM15), (Shenzhen, China)

5-9 Nov. 2023, Invited

Quantum structures of dislocation cores in inorganic semiconductor crystals,

K. Matsunaga,

The 4th Workshop on Functional Materials Science (FMS2023), (Busan, South Korea)

18-21 June. 2023, keynote speech

Carrier-trapping effects on glide dislocation cores in Cd compound semiconductors,

S. Hoshino, Y. Ogura, T. Yokoi, K. Matsunaga,

The 4th Workshop on Functional Materials Science (FMS2023), (Busan, South Korea)

18-21 June. 2023, Poster

Outstanding Presentation Award

Distinctive Mechanical and Functional Properties Due to Glide Dislocations in Zinc Sulfide,

K. Matsunaga,

47th International Conference and Expo on Advanced Ceramics and Composites (ICACC2023), (Daytona, USA)

22-27 Jan. 2023, Oral

Artificial-neural-network descriptor and interatomic potential for molecular simulations of lattice defects,
T. Yokoi, Y. Oshima, K. Matsunaga,
6th International Symposium on Frontiers in Materials Science (FMS 2022), (Phu Quoc, Vietnam) 21-23 Nov. 2022, Invited talk

Dislocation-induced gap states in CdTe: A first-principles study,
S. Hoshino, T. Yokoi, Y. Oshima, K. Matsunaga,

6th International Symposium on Frontiers in Materials Science (FMS 2022), (Phu Quoc, Vietnam) 21-23 Nov. 2022, Oral

Grain boundary structures and energetics in CdTe: An artificial-neural-network interatomic potential and first-principles approach,
T. Yokoi, K. Adachi, Y. Oshima, K. Matsunaga,
The 33rd International Photovoltaic Science and Engineering Conference (PVSEC-33), (Nagoya, Japan) 13-17 Nov. 2022, Poster 

Dislocation-induced gap states in CdTe: A first-principles study,
S. Hoshino, Y. Oshima, T. Yokoi, A. Nakamura, K. Matsunaga,
The 33rd International Photovoltaic Science and Engineering Conference (PVSEC-33), (Nagoya, Japan) 13-17 Nov. 2022, Poster 

Peierls stresses of Basal and Pyramidal Dislocations in ZnO: First-principles approach,
T. Tanaka, Y. Oshima, T. Yokoi, A. Nakamura, K. Matsunaga,
The 33rd International Photovoltaic Science and Engineering Conference (PVSEC-33), (Nagoya, Japan) 13-17 Nov. 2022, Poster 

Dislocation structures and photoconductive properties in TiO₂,
A. Takagi, Y. Oshima, T. Yokoi, A. Nakamura, K. Matsunaga,
The 33rd International Photovoltaic Science and Engineering Conference (PVSEC-33), (Nagoya, Japan) 13-17 Nov. 2022, Poster 

Artificial-neural-network potential for accurately predicting atomic structure and physical properties of lattice defects in semiconductors,
T. Yokoi, 
The 8th International Symposium on Advanced Science and Technology of Silicon Materials (第8回シリコン材料の先端科学と技術国際シンポジ ウム), (Okayama, Japan) 7-9 Nov. 2022, Invited talk

Electronic and atomic structures of dislocation cores in inorganic semiconductors showing distinctive mechanical behavior,

K. Matsunaga,

The 23rd Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-23), (Online)

31 Oct. – 2 Nov. 2022, Invited talk

 Al₂O₃-WC ceramic composites with extremely improved mechanical strength by interfacial segregation of dilute dopants,
T. Nishi, K. Matsunaga, T. Mitsuoka, Y. Okimura, Y. Katsu,
46th International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2022), (Virtual)
23 – 28 Jan. 2022, Oral

Artificial-neural-network potential for predicting grain-boundary properties in compound semiconductors ,
T. Yokoi, K. Matsunaga,
The MRS-Japan主催 Materials Research Meeting 2021 (MRM 2021), (Yokohama, Japan) Hybrid
13 – 16 Dec. 2021, Poster

Electronic and atomic structures of crystal defect cores determining peculiar materials properties,
K. Matsunaga,
14th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 14), (Virtual)
13 – 16 Dec. 2021, Invited talk

Artificial-neural-network interatomic potentials for predicting grain boundary structure and its physical properties,
T. Yokoi, K. Adachi, Y. Oshima, K. Matsunaga,
14th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 14), (Virtual)
13 – 16 Dec. 2021, Invited talk

The effect of light on the nanoindentation behavior of cubic zinc sulfide,

A. Nakamura, X. Fang,  A. Matsubara, E. Tochigi, Y. Oshima, T. Saito, T. Yokoi, Y. Ikuhara, K. Matsunaga,    
Electronic Materials and Applications 2021 (EMA2021), (Virtual)
19 – 22 Jan. 2021, Oral

The effect of light illumination on the room-temperature creep behavior of cubic zinc sulfide single crystals,

Y. Oshima, A. Nakamura, T. Yokoi, K. Matsunaga,
Electronic Materials and Applications 2021 (EMA2021), (Virtual)
19 – 22 Jan. 2021, Oral

Theoretical Calculation of Formation Energies and Site Preference of Substitutional Divalent Cations in Carbonated Apatite,
T. Saito, T. Yokoi, A. Nakamura,  K. Matsunaga,
The Materials Science & Technology 2020 (MS&T20), (Virtual)
2 – 6 Nov. 2020, Oral

Light-Illumination Dependent Electronic and Atomic Structures of Glide Dislocations in Inorganic Semiconductors,

K. Matsunaga,

44th International Conference and Expo on Advanced Ceramics and Composites (ICACC 2020), (Daytona, USA)

26-31 Jan. 2020, Invited

Enhanced room-temperature ductility of cubic ZnS crystals in darkness,
Y. Oshima, A. Nakamura, K. Matsunaga,
FMS2019 The 3rd Workshop on Functional Materials Science, (Sapporo, Japan)
18 – 20 Dec. 2019, Oral

Room-temperature plastic deformation behavior of ZnS crystals under controlled light conditions,
A. Nakamura, Y. Oshima, K. Matsunaga,
The MRS-Japan主催 Materials Research Meeting 2019 (MRM 2019), (Yokohama, Japan)
10 – 14 Dec. 2019, Invited

First-principles Calculations of Conduction Mechanism of Interstitial Oxide Ions in Apatite-Type Neodymium Silicates,
Y. Ogura, T. Yokoi, K. Matsunaga, K. Toyoura,
The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), (Okinawa, Japan)
27 Oct. – 1 Nov. 2019, Poster

Dislocations in Inorganic Crystals as Ceramic Genome,
K. Matsunaga,
The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), (Okinawa, Japan)
27 Oct. – 1 Nov. 2019, Keynote

Electronic and Atomic Structures of Interfacial Defect Cores in Structural Ceramics,
K. Matsunaga,
The 13th Pacific Rim Conference of Ceramic Societies (PACRIM13), (Okinawa, Japan)
27 Oct. – 1 Nov. 2019, Keynote

Theoretical Investigation of Impurity-Substituted Thermoelectric SiO₂,
Y. Noda, T. Nishii, J. Onoe,
12th International Conference on Processes in Isotopes and Molecules (PIM 2019), (Cluj-Napoca, Romania)
25 – 27 Sep. 2019, Oral

Electronic Structures at Dislocation Cores in Zinc Sulfide Showing Extraordinary Plastic Deformation,
K. Matsunaga,
The American Ceramic Society organized GFMAT-2 and Bio-4, (Toronto, Canada)
21 – 26 July 2019, keynote lecture

Structures and electrical conduction properties of boundary dislocations at lowangle grain boundaries in SrTiO₃,
A. Nakamura,
Intergranular and Interphase Boundaries in Materials (IIB2019), (Paris, France)
1 – 5 July 2019, Poster

Slip deformation behavior of zinc sulfide crystals under controlled light conditions,
Y. Oshima, A. Nakamura, T. Yokoi, K. Matsunaga,
Intergranular and Interphase Boundaries in Materials (IIB2019), (Paris, France)
1 – 5 July 2019, Poster

Electronic and Atomic Structures of Dislocations in an Inorganic Semiconductor Showing Unexpected Large Plasticity at Room Temperature,
K. Matsunaga, Y. Oshima, A. Nakamura,
The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), (Nagoya, Japan)
14 – 15 June 2019, Invited

Neural-Network Interatomic Potentials for Carbon Segregated Silicon Grain Boundaries,
Y. Noda, T. Yokoi, A. Nakamura, K. Matsunaga,
The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), (Nagoya, Japan)
14 – 15 June 2019, Poster

Neural-Network Interatomic Potential for Grain Boundary Structures in Silicon,
T. Yokoi, Y. Noda, A. Nakamura, K. Matsunaga,
The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), (Nagoya, Japan)
14 – 15 June 2019, Poster

Room-Temperature Deformation Behavior of Cubic Zinc Sulfide Single Crystals under Controlled Light Conditions,
Y. Oshima, A. Nakamura, T. Yokoi, K. Matsunaga,
The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), (Nagoya, Japan)
14 – 15 June 2019, Poster

Theoretical Investigation of Charge States on Hydroxyapatite Surfaces,
T. Saito, T. Yokoi, Y. Noda, A. Nakamura, K. Matsunaga,
The 6th International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC6), (Nagoya, Japan)
14 – 15 June 2019, Poster

Electronic and atomic structures of dislocations and their related mechanical properties in II-VI group semiconducting materials,
K. Matsunaga,
The International Conference on High-Performance Ceramics (CICC-11), (Kunming, China)
25 – 29 May 2019, Invited

Electronic Mechanism of Room-Temperature Large Plasticity of Inorganic Compounds,
K. Matsunaga,
43rd International Conference and Exposition on Advanced Ceramics and Composites (ICACC 2019), (Florida, USA)
27 Jan. – 1 Feb. 2019, Invited

First-principles study of dependence of impurity segregation on grain boundary character in silicon,
T.Yokoi, Y.Ohno, A. Nakamura, K. Matsunaga,
10th International Workshop on Crystalline Silicon for Solar Cells (CSSC-10), (Tohoku Univ., Japan)
8 – 11 April 2018, Oral

Effect of Point Defects on Interfacial Bonding Between Noble Metal and TiO2(110) Surface,
K. Matsunaga,
CIMTEC 2018, 14th International Ceramics Congress, (Perugia, Italy)
4 – 8 June 2018, Oral

Room-Temperature Plasticity of Sphalerite Zinc Sulfide Single Crystals in Darkness,
Y. Oshima, A. Nakamura, K. Matsunaga,
18th International Conference on the Strength of Materials (ICSMA18), (Ohio, USA)
15 – 19 July 2018, Oral

Dislocation structures and electrical conduction properties of low angle grain boundaries in strontium titanate,
A. Nakamura,
THERMEC’2018, (Paris, France)
8 – 13 July 2018, Invited

Atomic Structure and Electrical Conduction Property of Dislocations in Strontium Titanate,
A. Nakamura, Y. Furushima, E. Tochigi, Y. Ikuhara, T. Yokoi, K. Matsunaga,
18th International Conference on the Strength of Materials (ICSMA18), (Ohio, USA)
15 – 19 July 2018, Oral

Electronic and Atomic Structures of Dislocation Cores in Ductile Ionic Crystals,
K. Matsunaga, M. Ukita, T. Yokoi, A. Nakamura,
18th International Conference on the Strength of Materials (ICSMA18), (Ohio, USA)
15 – 19 July 2018, Oral

Plastic deformation behavior of inorganic semiconductors at room temperature,
A. Nakamura, K. Matsunaga,
ISMMM 2018, (Kyushu Univ., Japan)
16 – 19 Oct. 2018, Invited

Room temperature plastic deformation of inorganic semiconducting crystals,
A. Nakamura, K. Matsunaga,
APCP 2018, (Tokyo Univ., Japan)
25 – 27 Oct. 2018, Invited

Theoretical Investigations on Atomic Structures and Bonding during Plastic Deformation in Ionic Crystals,
K. Matsunaga,
41st International Conference and Expo on Advanced Ceramics and Composites (ICACC17), (Daytona, USA)
22 – 27 Jan. 2017, Invited talk

Atomistic simulations of energetically stable grain boundary structures and its diffusional property in MgO,
T. Yokoi,A. Nakamura,K. Matsunaga,
12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), (Hawaii, USA)
21 – 26 May 2017, Oral

Dopant segregation at (110) low-angle tilt grain boundaries in magnesium oxide,
A. Nakamura,K. Sawada, E. Tochigi, Y. Ikuhara, T. Yokoi, K. Matsunaga,
12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), (Hawaii, USA)
21 – 26 May 2017, Oral

Atomic Structures and Chemical Bonding States across Slip Planes in Ionic Crystals,
K. Matsunaga,
12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), (Hawaii, USA)
21 – 26 May 2017, Invited talk

Atomic structure of (001) low-angle tilt grain boundary with a slight twist component in strontium titanate,
Y.Furushima, Y. Arakawa, A. Nakamura, E. Tochigi, K. Matsunaga,
12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12), (Hawaii, USA)
21 – 26 May 2017, Oral

Room Temperature Deformation Behavior of SrTiO3 Single Crystals,
A. Nakamura, K. Yasufuku, Y. Furushima, K. Toyoura, K. Matsunaga,
The 9th Pacific Rim International Conference on Advanced Materials and Processing (PRICM9), (Kyoto, Japan)
1 – 5 Aug. 2016, Oral

Structures and properties of low angle grain boundaries in lithium niobate,
A. Nakamura,
European Confarence on Fracture (ECF21), (Catania, Italy)
20 – 24 June 2016, Oral

Electric conductivity along lattice defects in lithium niobate,
A. Nakamura, Y. Furushima, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
THERMEC 2016 (Graz, Austria),
29 May – 3 June 2016, Invited talk

Room-temperature deformation behavior of SrTiO3 single crystals with different chemical compositions,
A. Nakamura, K. Yasufuku, Y. Furushima, K. Toyoura, K. Matsunaga,
AMTC5 (Nagoya, Japan),
11-13 May 2016, Poster

Atomic structure and energy of {001}<110> edge dislocations in AgCl and NaCl: A first principles study,
M. Ukita, K. Toyoura, A. Nakamura, K. Matsunaga,
AMTC5 (Nagoya, Japan),
11-13 May 2016, Poster

Conduction behavior of interstitial oxide-ion in apatite-type oxide-ion conductors,
K. Imaizumi, K. Toyoura, K. Matsunaga,
AMTC5 (Nagoya, Japan),
11-13 May 2016, Poster

Dislocation structures at (0001)/<112-0> low-angle tilt grain boundaries in lithium niobate,
Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara,　K. Toyoura, K. Matsunaga,
AMTC5 (Nagoya, Japan),
11-13 May 2016, Poster

Artificial fabrication and electrical conduction of charged domain-walls in ferroelectric materials,
A. Nakamura,
The Energy, Materials, and Nanotechnology (EMN) Meeting on Ceramics 2016, (Kowloon, Hong Kong)
25-28 Jan. 2016, Invited talk

Correlation between Ionic Conduction and Crystal Structures in Proton-Conducting Oxides -A First-Principles Study,
K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Invited talk

Electrical Conductivity at Artificial Charged Domain-Walls in LiNbO₃,
A. Nakamura,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Invited talk

First-Principles Analysis of oxide-Ion Conductions in Apatite-Type Lanthanum Silicate and Germanate,
K. Imaizumi, K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Oral

First-Principles Thermodynamics in CaCO₃ polymorphsy,
U. Masaya, K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Oral

DFT Calculations of Pt Adsorption on Rutile TiO₂ (110),
Q. Dong, U. Tanaka, K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Poster

Proton and Hydroxide-ion Conduction in Tin Pyrophosphate Analyzed by First-principles Calculations,
J. Terasaka, K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Poster

Control of Electric Conductivity at Ferroelectric Domain-Walls Fabricated in LiNbO₃,
M. Kobayashi, K. Toyoura, A. Nakamura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Poster

Atomic Structure and Electric Property of (0001)/<11-20>Low-Angle Tilt Grain Boundary in LiNbO₃,
Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
2nd International Symposium on Frontiers in Materials Science (FMS2015), (Waseda University, Japan)
19-21 Nov. 2015, Poster

Atomic structure and electric property of low-angle tilt grain boundaries in LiNbO₃,
Y. Furushima, A. Nakamura, E. Tochigi, Y. Ikuhara,K. Toyoura, K. Matsunaga,
14th International Union of Materials Research Societies-International Conference on Advanced Materials (UMRS-ICAM 2015), (Jeju Island, Korea)
25-29 Oct. 2015, Oral

Artificial Fabrication and Electrical Conduction Property of Charged Domain-walls in Ferroelectric Oxide,
A. Nakamura, Y. Sato, E. Tochigi, T. Mizoguchi, N. Shibata, Y. Ikuhara, K. Toyoura, K. Matsunaga,
Materials Science & Technology 2015 (MS&T15), (Ohio, USA)
4-8 Oct. 2015, Oral

First-principles Analyses of High Pressure Phase Stability in Calcium Carbonate Polymorphs,
M. Ukita, K. Toyoura, A. Nakamura, K. Matsunaga,
Materials Science & Technology 2015 (MS&T15), (Ohio, USA)
4-8 Oct. 2015, Oral

Core Structure of Boundary Dislocations at Low Angle Grain Boundaries in Lithium Niobate,
A. Nakamura, Y. Furushima, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
The 11th International Conference of Pacific Rim Ceramic Societies(PacRim-11), (Jeju Island, Korea)
30 August- 4 Sep. 2015, Oral

Theoretical Investigation on Atomic Structures and Bonding of Noble Metal Atoms on TiO₂(110) Surface,
K. Matsunaga, T. Yuan Chang, R. Ishikawa, K. Toyoura, A. Nakamura, Y. Ikuhara, N. Shibata,
The 11th International Conference of Pacific Rim Ceramic Societies(PacRim-11), (Jeju Island, Korea)
30 August- 4 Sep. 2015, Invited talk

Yield drop phenomena in alumina single crystals deformed for basal slip,
A. Nakamura, E. Tochigi, N. Shibata, K. Toyoura, K. Matsunaga, P. LagerlÖf, Y. Ikuhara,
17th International Conference on the Strength of Materials (ICSMA-17), (Brno, Czech Republic)
9-14 August 2015, Oral

Formation of peculiar chemical　bonds across slip planes in ductile ionic crystals,
K. Matsunaga, N. Shimoda, K. Toyoura, A. Nakamura,
17th International Conference on the Strength of Materials (ICSMA-17), (Brno, Czech Republic)
9-14 August 2015, Oral

Bicrystal study on atomic structures and electric properties of low – angle tilt grain boundaries in lithium niobate,
Y. Furushima, A. Nakamura, K. Toyoura, K. Matsunaga,
17th International Conference on the Strength of Materials (ICSMA-17), (Brno, Czech Republic)
9-14 August 2015, Oral

Oxide-Ion Conduction with Strong Correlation in Apatite-Type Lanthanum Silicate,
K. Toyoura, K. Imaizumi, A. Nakamura, K. Matsunaga,
20th International Conference on Solid State Ionics, (Colorado, USA)
14-19 June 2015, Oral

Theoretical investigations on atomic-scale conduction mechanism of interstitial oxygen ions in apatite-type fast ionic conductors,
K. Matsunaga, K. Imaizumi, S. Ishimoto, K. Toyoura, A. Nakamura,
11th International Conference on Ceramic Materials and Components for Energy and Environmental Applications, (Vancouver, Canada)
14-19 June 2015, Invited talk

Atomic Structure and Bonding of Metal Atoms Adsorbed on Titania Surfaces,
K. Matsunaga,
39th International Conference and Expo on Advanced Ceramics and Composites, (Florida, USA)
25-30 Jan 2015, Invited talk

Proton Incorporation and Migration in Monazite-Structured Oxides,
K. Toyoura, A. Nakamura, K. Matsunaga,
The 4th International Symposium on Advanced Microscopy and Theoretical Calculations, (Hamamatsu, Japan)
8-10 May 2014, Poster

Boundary Dislocations at a Low Angle Grain Boundary Including Twist Component in LiNbO₃,
A. Nakamura, Y. Furushima, E. Tochigi, Y. Ikuhara, K. Toyoura, K. Matsunaga,
The 4th International Symposium on Advanced Microscopy and Theoretical Calculations, (Hamamatsu, Japan)
8-10 May 2014, Poster

First-principles analyses of the proton conduction mechanism in hydroxyapatite,
T. Sugimoto, K. Yoshida, K. Toyoura, A. Nakamura, K. Matsunaga,
Solid State Protonic Conductors-17, (Seoul, Korea)
14-19 Sep. 2014, Poster

Conductive Path Formation Using Lattice Defects in Insulating Oxide Crystals,
A. Nakamura, E. Tochigi, Y. Sato, T. Mizoguchi, N. Shibata, Y. Ikuhara, K. Toyoura, K. Matsunaga,
CIMTEC 2014 6th Forum on New Materials, (Montecatini Terme, Italy)
15-19 June 2014, Oral

First Principles Analysis of Proton Conduction Behavior in Electrolytes of Protonic Ceramic Fuel Cells,
K. Toyoura, A. Nakamura, K. Matsunaga,
The 6th IEEE International Nanoelectronics Conference 2014, (Hokkaido Univ., Japan)
28-31 July 2014, Invited talk

Proton-conducting network in pyrochlore La₂Zr₂O₇,
K. Toyoura, A. Nakamura, K. Matsunaga,
Solid State Protonic Conductors-17, (Seoul, Korea)
14-19 Sep. 2014, Oral

Cooperative Conduction of Interstitial Oxide Ions in Apatite-type Fast Ionic Conductors,
K. Matsunaga, K. Imaizumi, K. Toyoura, A. Nakamura,
Materials Science & Technology 2014, (Pittsburgh, USA )
12-16 Oct. 2014, Oral

First-Principles Study on Atomic Structure and Stability of Ferroelectric Domains in Lithium Niobate,
A. Goto, K. Toyoura, A. Nakamura, K. Matsunaga,
The 4th International Symposium on Advanced Microscopy and Theoretical Calculations, (Hamamatsu, Japan)
8-10 May 2014, Poster

First-Principles Analyses of Proton Incorporation in Calcium Phosphate,
T. Sugimoto, K. Toyoura, A. Nakamura, K. Matsunaga,
The 4th International Symposium on Advanced Microscopy and Theoretical Calculations, (Hamamatsu, Japan)
8-10 May 2014, Poster

First-Principles Study of Energetics of Slip Deformation in NaCl and AgCl,
N. Shimoda, Y. Furushima, K. Toyoura, A. Nakamura, K. Matsunaga,
The 4th International Symposium on Advanced Microscopy and Theoretical Calculations, (Hamamatsu, Japan)
8-10 May 2014, Poster

Roles of Oxygen Polyhedral Network in Proton-Conducting Oxides,
K. Toyoura, K. Kato, T. Sugimoto, A. Nakamura, K. Matsunaga,
The 2013 MRS Fall Meeting & Exhibit, (Boston, USA)
1-6 Dec. 2013, Poster

Cooperative Conduction Mechanisms of Interstitial Oxide Ions in Apatite-Type Lanthanum Germanate and Silicate,
K. Imaizumi, K. Toyoura, A. Nakamura and K. Matsunaga,
The 2013 MRS Fall Meeting & Exhibit, (Boston, USA)
1-6 Dec. 2013, Poster

Conductive path formation in insulating oxide using dislocations and interfaces,
A. Nakamura, K. Matsunaga, T. Mizoguchi, E. Tochigi, N. Shibata and Y. Ikuhara,
The American Ceramic Society 37th International Conference and Expo on Advanced Ceramics and
Composites (ICACC’13),  Jan. 2013, Invited talk

First-principles study of proton incorporation and transfer mechanism in lanthanum arsenate,
K. Toyoura, K. Matsunaga,
The 19th International Conference on Solid State Ionics, (Kyoto, Japan)
2-7 June 2013, Poster

A study on ferroelectric domain-walls using bicrystal fabrication technique,
A. Nakamura, E. Tochigi, Y. Sato, T. Mizoguchi, N. Shibata, Y. Ikuhara, and K. Matsunaga,
10th Pacific Rim Conference on Ceramic and Glass Technology, (San Diego, USA)
2-7 June 2013, Oral

Theoretical Defect Energetics of Carbonate Ions in Hydroxyapatite,
K. Matsunaga, T. Kubota, K. Toyoura, A. Nakamura,
10th Pacific Rim Conference on Ceramic and Glass Technology, (San Diego, USA)
2-7 June 2013, Oral

FIRST-PRINCIPLES ANALYSIS ON PROTON DIFFUSIVITY IN La₃NbO₇,
K. Kato, K. Toyoura, and K. Matsunaga,
The 19th International Conference on Solid State Ionics, (Kyoto, Japan)
2-7 June 2013, Poster

Stablesites and diffusion pathways of interstitial oxideions in lanthanum germanate,
K. Imaizumi, K. Toyoura, and K. Matsunaga,
The 19th International Conference on Solid State Ionics, (Kyoto, Japan)
2-7 June 2013, Poster

Theoretical Investigation on Interface Structure and Bonding of Metal Atoms Supported on Oxide Surfaces,
K. Matsunaga,
10th Pacific Rim Conference on Ceramic and Glass Technology, (San Diego, USA)
2-7 June 2013, Invited talk

Characteristic conductive properties at charged interfaces in insulating polar oxide,
A. Nakamura, Y. Sato, E. Tochigi, T. Mizoguchi, N. Shibata, Y. Ikuhara, K. Matsunaga,
Intergranular and Interphase Boundaries in Materials 2013, (Halkidiki, Greece)
23-28 June 2013, Oral

Novel oxide-ion conduction mechanism via tetrahedral moieties in apatite-type fast ionic conductors,
K. Matsunaga, K. Imaizumi, and K. Toyoura,
The 2012 MRS Fall Meeting, (Boston, USA)
25-30 Nov. 2012, Oral

Theoretical study of defects in hydroxyapatite bioceramics,
K. Matsunaga, T. Kubota, K. Toyoura, and A. Nakamura ,
The 5th International Symposium on Designing, Processing and Properties of Advanced Engineering Materials (ISAEM-2012),
Nov. 2012, Keynote

Theoretical analyses on interstitial oxygen sites in apatite-type oxide-ion conductors,
K. Imaizumi, IUMRS-International Conference on Electronic Materials (IUMRS-ICEM 2012) ,
Sep 2012, Poster

Proton transfer mechanism in lanthanum orthophosphate,
K. Toyoura, N. Hatada, Y. Nose, T. Uda, K. Matsunaga, I. Tanaka,
The 3rd International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC3),
5 Sep 2012, Poster

Dynamical behavior and interface structure of rhombohedral twins in sapphire,
E. Tochigi,　N. Shibata, A. Nakamura and Y. Ikuhara,
Gordon Research Conference: Ceramics, Solid State Studies in New Insights and New Paradigms for
Fracture and Deformation,
Aug. 2012, Poster

Anisotropic proton diffusivity in lanthanum phosphates,
K. Toyoura, N. Hatada, Y. Nose, K.Matsunaga, T. Uda,
The 16th edition of the international conference “Solid State Protonic Conductors” (SSPC16),　　
10 Sep 2012, Poster

Proton diffusivity in lanthanum phosphates – A first principles study,
K. Toyoura, N. Hatada, Y. Nose, T. Uda, I. Tanaka, K. Matsunaga,
IUMRS-International Conference on Electronic Materials (IUMRS-ICEM 2012),
25 Sep. 2012, Oral

Dislocation structure of low angle tilt grain boundaries in LiNbO3,
A. Nakamura, J. Nakamura, T. Yamamoto, I. Kishida, Y. Yokogawa and E. Tochigi,
The 3rd International Symposium on Advanced Microscopy and Theoretical Calculations (AMTC3),
May 2012, Poster

Correlation between crystal structures and proton conduction in lanthanum phosphates – A first principles
study, K. Toyoura, N. Hatada, Y. Nose, T. Uda,
The 2011 MRS Fall Meeting,
1 Dec 2011, Poster

First-principles study of defect formation in functional ceramics under an aqueous solution environment,
K. Matsunaga, The 9th international meeting of pacific rim ceramic societies,
2011, Invited talk

Improved adhesion of TiN coatings on Al2O3–carbide composites by DFT calculations and experimental arc-PVD synthesis,

T. Nishi, J. Moteki, T. Kurahashi, T. Hishida, K. Matsunaga,

Journal of the American Ceramic Society, 105 (7), 4859-4869, July 2022

Most downloaded article 2023

Carrier-trapping effects on glide dislocation cores in Cd compound semiconductors,

S. Hoshino, Y. Ogura, T. Yokoi, K. Matsunaga,

The 4th Workshop on Functional Materials Science (FMS2023), (Busan, South Korea)

18-21 June. 2023, Poster

Outstanding Presentation Award

◆総説

Ceramic science of crystal defect cores,
K. Matsunaga, M. Yoshiya, N. Shibata, H. Ohta, T. Mizoguchi,
Journal of the Ceramic Society of Japan, 130 (8), 648–677, Aug. 2022

JCS-JAPAN優秀総説賞受賞

Most Cited Articles 2023

The 3rd place award for poster presentations at 2nd International Symposium on Frontiers in Materials,
“DFT calculations of Pt adsorption on rutile TiO₂(110) surfaces”,
  D. Qian, Y. Tanaka, K. Toyoura, A. Nakamura, K. Matsunaga,
  Nov. 2015

2012 MRS Fall Meeting Science as Art Winners, Second Place “Screw Dislocation Network in Alumina”,

E. Tochigi, Y. Kezuka, N. Shibata, A. Nakamura, Y. Ikuhara,

Nov. 2012