ナノ構造情報のフロンティア開拓 - 材料科学の新展開

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A02（エ）計画研究

A02（エ）計画研究 ナノ構造情報に基づいた機能探索

  • K. Edalati, R. Uehiro, Y. Ikeda, et al., Design and synthesis of a magnesium alloy for room temperature hydrogen storage. Acta Materialia 149, 88-96 (2018).
  • A. Seko, H. Hayashi, H. Kashima, et al., Matrix- and tensor-based recommender systems for the discovery of currently unknown inorganic compounds. Physical Review Materials 2(1), (2018).
  • Y. Ikeda, F. Kormann, B. Dutta, et al., Temperature-dependent phonon spectra of magnetic random solid solutions. Npj Computational Materials 4, (2018).
  • A. Mishra, P. Srivastava, A. Carreras, et al., Atomistic Origin of Phase Stability in Oxygen-Functionalized MXene: A Comparative Study. Journal of Physical Chemistry C 121(34), 18947-18953 (2017).
  • Y. Hinuma, Y. Kumagai, I. Tanaka, et al., Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation. Physical Review B 95(7), (2017).
  • Y. Hinuma, G. Pizzi, Y. Kumagai, et al., Band structure diagram paths based on crystallography. Computational Materials Science 128, 140-184 (2017).
  • Y. Hinuma, H. Hayashi, Y. Kumagai,et al., Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides. Physical Review B 96(9), (2017).
  • A. Sen Gupta, H. Akamatsu, F. G. Brown, et al., Competing Structural Instabilities in the Ruddlesden Popper Derivatives HRTiO4 (R = Rare Earths): Oxygen Octahedral Rotations Inducing Noncentrosymmetricity and Layer Sliding Retaining Centrosymmetricity. Chemistry of Materials 29(2), 656-665 (2017).
  • A. Takahashi, A. Seko, I. Tanaka, Conceptual and practical bases for the high accuracy of machine learning interatomic potentials: Application to elemental titanium.Physical Review Materials 1(6), (2017).
  • H. Hayashi, S. Katayama, T. Komura, et al., Discovery of a Novel Sn(Ⅱ)-Based Oxide beta-SnMoO4 for Daylight-Driven Photocatalysis. Advanced Science 4(1), (2017).
  • A. Carreras, A. Togo, I. Tanaka, DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations. Computer Physics Communications 221, 221-234 (2017).
  • J. Lee, Y. Ikeda, I. Tanaka, First-principles screening of structural properties of intermetallic compounds on martensitic transformation.Npj Computational Materials 3, (2017).
  • K. Shitara, T. Moriasa, A. Sumitani, et al., First-Principles Selection of Solute Elements for Er-Stabilized Bi2O3 Oxide-Ion Conductor with Improved Long-Term Stability at Moderate Temperatures. Chemistry of Materials 29(8), 3763-3768 (2017).
  • Y. Ikeda, A.Carreras, A. Seko, et al., Mode decomposition based on crystallographic symmetry in the band-unfolding method. Physical Review B 95(2), (2017).
  • A. Seko, H. Hayashi, K. Nakayama, et al., Representation of compounds for machine-learning prediction of physical properties.Physical Review B 95(14), (2017).
  • N. Otani, A. Kuwabara, T. Ogawa, et al., Theoretical investigation of solid solution states of Ti1-xVxH2. Acta Materialia 134, 274-282 (2017).
  • Y. Q.Zhang, B. Feng, H. Hayashi, et al., Thermoelectric phase diagram of the SrTiO3-SrNbO3 solid solution system. Journal of Applied Physics 121(18), (2017).
  • K. Edalati, R. Uehiro, K. Fujiwara, et al., Ultra-severe plastic deformation: Evolution of microstructure, phase transformation and hardness in immiscible magnesium-based systems. Materials Science and Engineering a-Structural Materials Properties Microstructure and Processing 701, 158-166 (2017).
  • Y. Hinuma, Y. Kumagai, F. Oba, et al., Categorization of surface polarity from a crystallographic approach. Computational Materials Science 113, 221-230 (2016).
  • Y. Hinuma, T. Hatakeyama, Y. Kumagai, et al., Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis.Nature Communications 7, (2016).
  • S. Katayama, H.Hayashi, Y. Kumagai, et al., Electronic Structure and Defect Chemistry of Tin(II) Complex Oxide SnNb2O6. Journal of Physical Chemistry C 120(18), 9604-9611 (2016).
  • H. Murata, T. Taniguchi, I. Tanaka, First-principles calculations of high-pressure phase transition of TiO2 during decompression: From baddeleyite-type TiO2 to α-PbO2-type TiO2. Journal of Applied Physics 120(14), (2016).
  • I. Tanaka, Impacts of first principles calculations in engineering ceramics.Journal of the Ceramic Society of Japan 124(8), 791-795 (2016).
  • Arnab Sen Gupta, H. Akamatsu, M. E. Strayer, et al., Improper Inversion Symmetry Breaking and Piezoelectricity through Oxygen Octahedral Rotations in Layered Perovskite Family, LiRTiO4 (R = Rare Earths). Advanced Electronic Materials 2(1), (2016).
  • G. Kobayashi, Y. Hinuma, S. Matsuoka, et al., J Pure H- conduction in oxyhydrides. Science 351(6279), 1314-1317 (2016).
  • H. S. Ji, A. Togo, M. Kaviany, et al., Low phonon conductivity of layered BiCuOS, BiCuOSe, and BiCuOTe from first principles. Physical Review B 94(11), (2016).
  • K. Edalati, H. Emami, Y. Ikeda, et al., New nanostructured phases with reversible hydrogen storage capability in immiscible magnesium-zirconium system produced by high-pressure torsion. Acta Materialia 108, 293-303 (2016).
  • Y. Ikeda, I. Tanaka, omega structure in steel: A first-principles study. Journal of Alloys and Compounds 684, 624-627 (2016).
  • J. Lee, A. Seko, K. Shitara, et al., Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques. Physical Review B 93(11) (2016).
  • Y. Ikeda, I. Tanaka,Stability of the omega structure of transition elements Physical Review B 93(9), (2016).
  • T. Shibuya, ; J. M. Skelton, A. J. Jackson, et al., Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors. Apl Materials 4(10), 2016
  • I. Tanaka, A. Seko, Toward Materials Discovery with First-Principles Datasets and Learning Methods. Information Science for Materials Discovery and Design 225, 173-186 (2016).
  • J. A. Dawson, H. R. Chen, I. Tanaka, Crystal structure, defect chemistry and oxygen ion transport of the ferroelectric perovskite, Na0.5Bi0.5TiO3: insights from first-principles calculations. Journal of Materials Chemistry A 3(32), 16574-16582 (2015).
  • A. Togo, L. Chaput, I. Tanaka, Distributions of phonon lifetimes in Brillouin zones. Physical Review B 91(9), (2015).
  • S. Katayama, Y. Ogawa, H. Hayashi, et al. Epitaxial growth of tin(Ⅱ) niobate with a pyrochlore structure. Journal of Crystal Growth 416, 126-129 (2015).
  • A. Togo, I. Tanaka, First principles phonon calculations in materials science. Scripta Materialia 108, 1-5 (2015).
  • J. A. Dawson, H. R. Chen, I. Tanaka, First-Principles Calculations of Oxygen Vacancy Formation and Metallic Behavior at a beta-MnO2 Grain Boundary. Acs Applied Materials & Interfaces 7(3), 726-1734 (2015).
  • J. A. Dawson, J. A. Miller, I. Tanaka, First-Principles Insight into the Hydration Ability and Proton Conduction of the Solid State Proton Conductor, Y and Sn Co-Doped BaZrO3. Chemistry of Materials 27 Issue: 3, 901-908 (2015）
  • A. Seko, A. Takahashi, I. Tanaka, First-principles interatomic potentials for ten elemental metals via compressed sensing. Physical Review B 92(5), (2015).
  • J. M. Skelton, D. Tiana, S. C. Parker, et al., Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of Ⅱ - Ⅵ semiconductors. Journal of Chemical Physics 143(6), (2015).
  • J. A. Dawson, I. Tanaka,Li Intercalation into a β-MnO2 Grain Boundary. Acs Applied Materials & Interfaces 7(15), 8125-8131 (2015).
  • A. Seko, A. Togo, H. Hayashi, et al., Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization. Physical Review Letters 115(20), (2015).
  • J. A. Dawson, I. Tanaka, Proton trapping in Y and Sn Co-doped BaZrO3. Journal of Materials Chemistry A 3(18), 10045-10051 (2015).
  • H. Hayashi, S. Katayama, R. Huang, et al.Selective fabrication of n- and p-type SnO films without doping. Physica Status Solidi-Rapid Research Letters 9(3), 192-196 (2015).
  • A. Seko, I. Tanaka, Special quasirandom structure in heterovalent ionic systems. Physical Review B 91(2), (2015).
  • H. Murata, M. Miyakawa, I. Tanaka, et al., Stability of 12CaO center dot 7Al(2)O(3) Crystal under High-Pressure: Experimental and First-Principles Approaches. Materials Transactions 56(9), 1350-1353 (2015).
  • M. Nishijima, T. Ootani, Y. Kamimura, et al., Accelerated discovery of cathode materials with prolonged cycle life for lithium-ion battery. Nature Communications 5, (2014).
  • H. Maeshima, H. Moriwake, A. Kuwabara, et al.,An Improved Method for Quantitatively Predicting the Electrochemical Stabilities of Organic Liquid Electrolytes Using Ab Initio Calculations.Journal of the Electrochemical Society 161(3), G7-G14 (2014).
  • R. Ishikawa, A. R. Lupini, F. Oba, et al., Atomic Structure of Luminescent Centers in High-Efficiency Ce-doped w-AlN Single Crystal. Scientific Reports 4, (2014).
  • A. Seko, I. Tanaka, Cluster expansion of multicomponent ionic systems with controlled accuracy: importance of long-range interactions in heterovalent ionic systems. Journal of Physics-Condensed Matter 26(11), (2014).
  • J. A. Dawson, H. Chen, I. Tanaka, Combined Ab Initio and Interatomic Potentials Based Assessment of the Defect Structure of Mn-Doped SrTiO3. Journal of Physical Chemistry C 118(26), 14485-14494 (2014).
  • A. Seko, K. Shitara, I. Tanaka, Efficient determination of alloy ground-state structures. Physical Review B 90(17), (2014).
  • Y. Koyama, H. Arai, I. Tanaka, et al., First principles study of dopant solubility and defect chemistry in LiCoO2. Journal of Materials Chemistry A 2(29), 11235-11245 (2014).
  • K. Edalati, T. Daio, M. Arita, et al., High-pressure torsion of titanium at cryogenic and room temperatures: Grain size effect on allotropic phase transformations. Acta Materialia 68(15), 207-213 (2014).
  • S. Ootsuki, H. Ikeno, Y. Umeda, et al., Impact of local strain on Ti-L-2,L-3 electron energy-loss near-edge structures of BaTiO3: a first-principles multiplet study. Microscopy 63(3), 249-253 (2014).
  • H. Akamatsu, K. Fujita, T. Kuge, et al., Inversion Symmetry Breaking by Oxygen Octahedral Rotations in the Ruddlesden-Popper NaRTiO4 Family. Physical Review Letters 112(18), (2014).
  • J. A. Dawson, I. Tanaka, Local Structure and Energetics of Pr- and La-Doped SrTiO3 Grain Boundaries and the Influence on Core-Shell Structure Formation. Journal of Physical Chemistry C 118(44), 25765-25778 (2014).
  • A. Seko, T. Maekawa, K. Tsuda, et al., Machine learning with systematic density-functional theory calculations: Application to melting temperatures of single- and binary-component solids. Physical Review B 89(5), (2014).
  • H. Hojo, K. Fujita, H. Ikeno, et al., Magnetic structures of FeTiO3-Fe2O3 solid solution thin films studied by soft X-ray magnetic circular dichroism and ab initio multiplet calculations. Applied Physics Letters 104(11), (2014).
  • K. Kubobuchi, M. Mogi, H. Ikeno, et al., Mn L-2,L-3-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li2MnO3. Applied Physics Letters 104(5), (2014).
  • J. A. Dawson, I. Tanaka, Oxygen Vacancy Formation and Reduction Properties of β-MnO2 Grain Boundaries and the Potential for High Electrochemical Performance. Acs Applied Materials & Interfaces 6(20), 17776-17784 (2014).
  • Y. Ikeda, A. Seko, A. Togo, et al. Phonon softening in paramagnetic bcc Fe and its relationship to the pressure-induced phase transition. Physical Review B 90(13), (2014).
  • H. Murata, Y. Kataoka, T. Kawamoto, et al., Photocatalytic activity of α-PbO2-type TiO2. Physica Status Solidi-Rapid Research Letters 8(10), 822-826 (2014).
  • J. A.Dawson, I. Tanaka, Proton incorporation and trapping in ZrO2 grain boundaries. Journal of Materials Chemistry A 2(5), 1400-1408 (2014).
  • J. A. Dawson, H. R. Chen, I. Tanaka, Protonic defects in yttria stabilized zirconia: incorporation, trapping and migration. Physical Chemistry Chemical Physics Volume 16(10), 4814-4822 (2014).
  • J. A. Dawson, I. Tanaka, Significant Reduction in Hydration Energy for Yttria Stabilized Zirconia Grain Boundaries and the Consequences for Proton Conduction. Langmuir 30(34), 10456-10464 (2014).
  • A.Seko, A. Takahashi, I. Tanaka, Sparse representation for a potential energy surface. Physical Review B 90(2), (2014).
  • K. Yuge, Y. Koyama, A. Kuwabara, et al., Surface design of alloy protection against CO-poisoning from first principles. Journal of Physics-Condensed Matter 26(35), (2014).
  • J. M.Skelton, S. C. Parker, A. Togo, et al., Thermal physics of the lead chalcogenides PbS, PbSe, and PbTe from first principles. Physical Review B 89(20), (2014).
  • C. Patzig, T. Hoeche, Y. Hu, et al., Zr coordination change during crystallization of MgO-Al2O3-SiO2-ZrO2 glass ceramics. Journal of Non-Crystalline Solids 384, 47-54 (2014).
  • K. Fujimura, A. Seko, Y. Koyama, et al., Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms. Advanced Energy Materials 3(8), 980-985 (2013).
  • M. Choi, F. Oba, Y. Kumagai, et al., Anti-ferrodistortive-Like Oxygen-Octahedron Rotation Induced by the Oxygen Vacancy in Cubic SrTiO3. Advanced Materials 25(1), 86-90 (2013).
  • Y. Hinuma, F. Oba, ; Y. Kumagai, et al., Band offsets of CuInSe2/CdS and CuInSe2/ZnS (110) interfaces: A hybrid density functional theory study. Physical Review B 88(3), (2013).
  • S. Nishida, S. Kobayashi, A. Kumamoto, et al., Effect of local coordination of Mn on Mn-L-2,L-3 edge electron energy loss spectrum. Journal of Applied Physics 114(5), (2013).
  • A. Togo, I. Tanaka, Evolution of crystal structures in metallic elements. Physical Review B 87(18), (2013).
  • Y. Hinuma, F. Oba, Y. Nose, et al., First-principles study of valence band offsets at ZnSnP2/CdS, ZnSnP2/ZnS, and related chalcopyrite/zincblende heterointerfaces. Journal of Applied Physics 114(4), (2013).
  • R. Ishikawa, N. Shibata, F. Oba, et al., Functional Complex Point-Defect Structure in a Huge-Size-Mismatch System. Physical Review Letters 110(6), (2013).
  • Y. Koyama, H. Arai, I. Tanaka, et al., High temperature defect chemistry in layered lithium transition-metal oxides based on first-principles calculations. Journal of Power Sources 244, 592-596 (2013).
  • H. Murata, T. Taniguchi, S. Hishita, et al., Local environment of silicon in cubic boron nitride. Journal of Applied Physics 114(23), (2013).
  • H. Akamatsu, Y. Kumagai, F. Oba, et al.Strong Spin-Lattice Coupling Through Oxygen Octahedral Rotation in Divalent Europium Perovskites. Advanced Functional Materials 23(15), 1864-1872 (2013).