Atsuto Seko (Associate Professor)¶
Department of Materials Science and Engineering
Yoshida-Honmachi, Sakyo-ku, Kyoto 606-8501, Japan
Machine learning interatomic potentials
Developments and applications of materials informatics
First-principles calculations of phase diagram in ceramics systems
Structure predictions in oxide solid solutions and complex oxides
Structure predictions in nonstoichiometric oxides
Open source codes¶
- A. Seko, Machine learning potential repository
- K. Suzuki, K. Ohura, A. Seko, Y. Iwamizu, G. Zhao, M. Hirayama, I. Tanaka and R. Kanno, Fast material search of lithium ion conducting oxides using a recommender system
- H. Hayashi, K. Hayashi, K. Kouzai, A. Seko and I. Tanaka, Recommender System of Successful Processing Conditions for New Compounds Based on a Parallel Experimental Data Set
- A. Seko, K. Toyoura, S. Muto, T. Mizoguchi and S. Broderick, Progress in nanoinformatics and informational materials science
- N. Otani, A. Kuwabara, T. Ogawa, J. Matsuda, A. Seko, I. Tanaka and E. Akiba, Theoretical investigation of solid solution states of Ti1-xVxH2
- A. Seko, H. Hayashi, K. Nakayama, A. Takahashi, I. Tanaka, Representation of compounds for machine-learning prediction of physical properties
- Y. Ikeda, A. Carreras, A. Seko, A. Togo and I. Tanaka Mode decomposition based on crystallographic symmetry in the band-unfolding method
- K. Shitara, T. Moriasa, A. Sumitani, A. Seko, H. Hayashi, Y. Koyama, R. Huang, D. Han, H. Moriwake and I. Tanaka First-Principles Selection of Solute Elements for Er- stabilized Bi2O3Oxide-ion Conductor with Improved Long- term Stability at Moderate Temperatures
- J. Lee, A. Seko, K. Shitara, K. Nakayama and I. Tanaka, Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques
- K. Toyoura, D. Hirano, A. Seko, M. Shiga, A. Kuwabara, M. Karasuyama, K. Shitara and I. Takeuchi, 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
- A. Seko, A. Togo, H. Hayashi, K. Tsuda, L. Chaput and I. Tanaka, Prediction of low-thermal-conductivity compounds with first-principles anharmonic lattice-dynamics calculations and Bayesian optimization
- A. Seko, A. Takahashi and I. Tanaka, First-principles interatomic potentials for ten elemental metals via compressed sensing
- Y. Ikeda, A. Seko, A. Togo and I. Tanaka, Phonon softening in paramagnetic body-centered cubic iron and relationship with phase transition
- T. Yokoyama, F. Oba, A. Seko, H. Hayashi, Y. Nose, and I. Tanaka, Theoretical photovoltaic conversion efficiencies of ZnSnP2, CdSnP2, and Zn1-xCdxSnP2 alloys
- K. Fujimura, A. Seko, Y. Koyama, A. Kuwabara, I. Kishida, K. Shitara, C. A. J. Fisher, H. Moriwake and I. Tanaka, Accelerated materials design of lithium superionic conductors based on first-principles calculations and machine learning algorithms
- B. Liu, A. Seko and I. Tanaka, Cluster expansion with controlled accuracy for the MgO/ZnO pseudobinary system via first-principles calculations
- A. Seko, Y. Koyama, A. Matsumoto and I. Tanaka, First-principles molecular dynamics study for average structure and oxygen diffusivity at high temperature in cubic Bi2O3
- Y. Kumagai, Y. Soda, F. Oba, A. Seko and I. Tanaka, First-principles calculations of the phase diagrams and band gaps in CuInSe2-CuGaSe2 and CuInSe2-CuAlSe2 pseudobinary systems
- Y. Kumagai, A. Seko, F. Oba and I. Tanaka, Ground-state search in multicomponent magnetic systems
- A. Seko and I. Tanaka, Grouping of structures for cluster expansion of multicomponent systems with controlled accuracy
- I. Tanaka, A. Togo, A. Seko, F. Oba, Y. Koyama and A. Kuwabara, Thermodynamics and structures of oxide crystals by a systematic set of first principles calculationsJ. Mater. Chem, 20, 10335-10344 (2010).
- F. Oba, M. Choi, A. Togo, A. Seko and I. Tanaka, Native defects in oxide semiconductors: a density functional approach
- I. Tanaka, A. Seko, A. Togo, Y. Koyama and F. Oba, Phase relationships and structures of inorganic crystals by a combination of the cluster expansion method and first principles calculations
- A. Seko, Exploring structures and phase relationships of ceramics from first principles
- A. Seko, F. Oba and I. Tanaka, Classification of spinel structures based on first-principles cluster expansion analysis
- A. Seko, Y. Koyama and I. Tanaka, Cluster expansion method for multicomponent systems based on optimal selection of structures for density-functional theory calculationsPhys. Rev. B 80, 165122 (2009). (Editors’ Suggestion)
- I. Tanaka, A. Kuwabara, K. Yuge, A. Seko, F. Oba and K. Matsunaga, First principles calculations of advanced nitrides, oxides and alloysKey Eng. Mat. 403, 73-76 (2009).
- A. Seko, A. Togo, F. Oba and I. Tanaka, Structure and stability of a homologous series of tin oxides
- K. Yuge, A. Seko, Y. Koyama, F. Oba and I. Tanaka, First-principles-based phase diagram of the cubic BNC ternary system
- T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, T. Yoshida, W. Y. Ching and I. Tanaka, X-ray absorption near edge structures of disordered Mg1-xZnxO solid solutions
- K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, Ordering and segregation of a Cu75Pt25 (111) surface: A first-principles cluster expansion study
- K. Yuge, A. Seko, A. Kuwabara, F. Oba and I. Tanaka, First-principles study of bulk ordering and surface segregation in Pt-Rh binary alloys
- S. R. Nishitani, A. Seko, K. Yuge and I. Tanaka, Free Energy Calculations of Precipitate NucleationMaterials Science Forum 539-543, 2395-2400 (2006).
- A. Seko, K. Yuge, F. Oba, A. Kuwabara and I. Tanaka, Prediction of ground-state structures and order-disorder phase transitions in II-III spinel oxides: A combined cluster-expansion method and first-principles study
- A. Seko, K. Yuge, F. Oba, A. Kuwabara, I. Tanaka and T. Yamamoto, First-principles study of cation disordering in MgAl2O4 spinel with cluster expansion and Monte Carlo simulation
- A. Seko, F. Oba, A. Kuwabara and I. Tanaka, Pressure-induced phase transition in ZnO and ZnO-MgO pseudo-binary system: A first principles lattice dynamics study
- K. Yuge, A. Seko, I. Tanaka and S. R. Nishitani, First-principles study of the effect of lattice vibrations on Cu nucleation free energy in Fe-Cu alloys
- S. R. Nishitani, A. Seko, I. Tanaka, H. Adachi and E. F. Fujita, First principle calculations of nucleation free energy change for bcc Cu precipitates in Fe-Cu systemSolid–Solid Phase Transformations in Inorganic Materials 2005 2, 669-674 (2005).
- A. Seko, S. R. Nishitani, I. Tanaka, H. Adachi and E. F. Fujita, First-principle Calculation on Free Energy of Precipitate NucleationCalphad 28, 173-176 (2004).
- A. Seko, S. R. Nishitani, I. Tanaka and H. Adachi, Precise Calculation of Free Energy on Precipitate NucleationJ. Japan Inst. Metals, 68, 973-976 (2004).
- A. Seko, N. Odagaki, S. R. Nishitani, I. Tanaka and H. Adachi, Free-Energy Calculation of Precipitate Nucleation in an Fe-Cu-Ni AlloyMater. Trans. 45, 1978-1981 (2004).
- K. Yuge, A. Seko, K. Kobayashi, T. Tatsuoka, S. R. Nishitani and H. Adachi, Vibrational Contribution on Nucleation Free Energy of Cu Precipitates in Fe-Cu SystemMater. Trans. 45, 1473-1477 (2004).