2007 Fiscal Year Final Research Report Summary
First-principles thermodynamical calculations and experimental confirmation of the phase diagrams of ceramic systems
| Project/Area Number |
18206067
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| Research Category |
Grant-in-Aid for Scientific Research (A)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | Kyoto University |
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Principal Investigator |
TANAKA Isao Kyoto University, Grad School of Engineering, Professor (70183861)
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| Co-Investigator(Kenkyū-buntansha) |
MATSUNAGA Katsuyuki Kyoto Univ, Grad School of Engineering, Assoc. Prof (20334310)
OBA Fumiyasu Kyoto Cot, Grad School of Engineering, Assistant Professor (90378795)
NISHITANI Shigeto Kwansei Gakuin Univ, Dept of Si. & Tech, Professor (50192688)
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| Project Period (FY) |
2006 – 2007
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| Keywords | ceramics / phase diagram calculation / first-principles calculation / thermodynamics / phase transition |
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| Research Abstract |
Systematic first-principles thermodynamical calculations were performed to predict the phase boundary, phase transition, and compound formation in oxide binary systems. To confirm the theoretical results, experimental characterization was also conducted for a variety of specimens including supersaturated solid solutions. Computational methods for realistic thermodynamical simulations were developed on the basis of the experimentally obtained information.
A combination of duster expansion technique, Monte Carlo simulations, and first-principles lattice statics and dynamics methods was used for the calculations. Specific heat was obtained from the lattice dynamics calculations, and free energy function was then derived from the integration. Using the duster expansion and Monte Carlo techniques, equilibrium structures and formation energies were predicted for possible phases in binary systems. The theoretical results were confirmed by experiments, such as x-ray diffraction and x-ray spectroscopy for ceramic specimens and the thin films of supersaturated solid solutions made by the pulsed laser deposition. As a result, atomic structures, thermodynamical properties, phase boundaries, phase transition behavior and compound formation were revealed for a variety of oxide binary systems. The examples include the theoretical prediction of the formation of new series of homologous phases in the Sn-O system and the determination of the local atomic structures in the ZnO-MgO, ZnO-Al_2O_3, Ga_2O_3-MnGa_2O_4 pseudo-binary systems.
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[Journal Article] Effects of crystal structure on Co-L_<2,3> x-ray absorption near-edge structure and electron-energy-loss near-edge structure of trivalent cobalt oxides2008
Author(s)
Y., Kumagai, H., Ikeno, F., Oba, K., Matsunaga, I., Tanaka
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Journal Title
Phys. Rev. B 77
Pages: 155124
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] Atomic structures of supersaturated ZnO-Al_2O_3 solid solutions2008
Author(s)
S., Yoshioka, F., Oba, It Huang, I., Tanaka, T., Mizoguchi, T., Yamamoto
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Journal Title
J. Appl. Phys 103
Pages: 014309
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] First-principles investigation of R_2O_3(ZnO)_3 (R=AL, Ga, and In) in homologous series of compounds2008
Author(s)
S., Yoshioka, K., Toyoura, F., Oba, A., Kuwabara, K., Matsunaga, I., Tanaka
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Journal Title
J. Solid State Chem 181
Pages: 137-142
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] Structures and energetics of Ga_2O_3 polymorphs2007
Author(s)
S., Yoshioka, H., Hayashi, A., Kuwabara, F., Oba, K., Matsunaga, I., Tanaka
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Journal Title
Journal of Physics-Condensed Matter 19
Pages: 346211
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] Awaking of ferromagnetism in GaMnN through control of Mn valence2006
Author(s)
S. Sonoda, I. Tanaka, F. Oba, H. Ikeno, H. Hayashi, T. Yamamoto, Y. Yuba, Y. Akasaka, K. Yoshida, M. Aoki, M. Asari, T. Araki, Y. Nanishi, K. Kindo, and H. Hori
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Journal Title
Annl. Phvs. Lett. 90
Pages: 012504
Description
「研究成果報告書概要(和文)」より
Peer Reviewed
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[Journal Article] Room temperature ferromagnetism in Mn-doped Ga_2O_3 with spine] structure2006
Author(s)
H., Hayashi, R., Huang, H., Ikeno, F., Oba, S., Yoshioka, I., Tanaka, S., Sonoda
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Journal Title
Appl. Phys. Lett 89
Pages: 181903
Description
「研究成果報告書概要(欧文)」より
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[Journal Article] Awaking of ferromagnetism in GaMnN through control of Mn valence2006
Author(s)
S., Sonoda, I., Tanaka, F., Oba, H., Ikeno, H., Hayashi, T., Yamamoto, Y., Yuba, Y., Akasaka, K., Yoshida, M., Aoki, M., Mari, T., Araki, Y., Nanishi, K., Kindo, H., Hon
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Journal Title
Appl. Phys. Lett. 90
Pages: 012504
Description
「研究成果報告書概要(欧文)」より
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