Publications

2017

Original articles

・Ionic conduction mechanisms of apatite-type lanthanum silicate and germanate from first principles
 K. Matsunaga*,
Journal of the Ceramic Society of Japan, 125, 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, June 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, 38, 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, 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, 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, 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.

2016

Original articles

・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 , 050003, Nov. 2016

・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 ,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
,142107 (10 pages)
, Oct. 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

・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

 ・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

 ・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

・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 , 175002, 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
, 054112/1-11
, Feb. 2016

2015

Original articles

・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

・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
, 365601
, 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
, 064103
, August 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 and 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
, 11905-11911
, April 2015

2014

Original articles

・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
, 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
, 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

・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

・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

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

・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

・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
, 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

2013

Original articles


・Thermodynamic analysis using first-principles calculations of phases and structures of LixNi0.5Mn1.5O4(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, 106803-1/-5, Sep. 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

・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, 7370-7376, Aug. 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, 1262-1267, July 2013

・Periodic Nanowire Array at the Crystal Interface,
  A. Nakamura*, T. Mizoguchi, K. Matsunaga, T. Yamamoto, N. Shibata, and Y. Ikuhara,
  ACS NANO, 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

・Force mapping on hydrogen terminated Si(111)-(7x7) 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

・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, 075310-1/-8, Feb. 2013

2012

Original articles

・Direct observation of the cleavage plane of sapphire by in-situ indentation TEM,
  T. Sasaki, N. Shibata, K. Matsunaga, T. Yamamoto, and Y. Ikuhara,
  The Journal of the Ceramic Society of Japan, 120, 473-477, 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, 19117-19124, Aug. 2012

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

・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

・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

・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

・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, 1, 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, 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, 15828, July 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, 8062-8065, May 2012

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

Top of page

2011

Original articles

・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, 544-547, 2011

・First principle pseudopotential calculation of electron energy loss near edge structure of lattice
  imperfections, T. Mizoguchi*, K. Matsunaga, E. Tochigi, Y. Ikuhara, Micron, 43, 37-42, 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, 085413, 2011

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

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Presentations


2017

International conferences

・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),  21 - 26 May 2017, Invited talk

・Room-temperature deformation behavior of SrTiO3 single crystals with different chemical compositions,
  A. Nakamura,K. Sawada, E. Tochigi, Y. Ikuhara, T. Yokoi, K. Matsunaga,
  12th Pacific Rim Conference on Ceramic and Glass Technology (PACRIM 12),  21 - 26 May 2017, Oral

・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),  21 - 26 May 2017, Oral

・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),  22 - 27 Jan. 2017, Invited talk

International conferences (Doctoral)

・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),  21 - 26 May 2017, Oral

2016

International conferences

・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),  1 - 5 Aug. 2016, Oral

・structures and properties of low angle grain boundaries in lithium niobate,
  A. Nakamura,
  European Confarence on Fracture (ECF21),  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

・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

International conferences (Doctoral)

 ・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

 ・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

 ・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

2015

International conferences

・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

・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

・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

・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

・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

・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

・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

・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

・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

International conferences (Doctoral)

・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

・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

・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

・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

・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

International conferences (2nd year Ma.)

・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

・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

・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

2014

International conferences

・ 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

・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

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

・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

・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

・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

International conferences (Doctoral)
・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

International conferences (2nd year Ma.)
・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

・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

・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

2013

International conferences

・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

・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

・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

・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

・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

・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


・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

International conferences (2nd year Ma.)

・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

・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

・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

2012

International conferences

・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, 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

・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

・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

・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


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 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

International conferences (1st year Ma.)

 ・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

2011

International conferences

・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

・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


Awards


2015

Award

・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

Award

・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

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