2014 Fiscal Year Final Research Report
Theory of phase equilibria and stability in k-space
| Project/Area Number |
23560782
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical properties of metals
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| Research Institution | Tohoku University (2013-2014)
Hokkaido University (2011-2012) |
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Principal Investigator |
MOHRI Tetsuo 東北大学, 金属材料研究所, 教授 (20182157)
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| Research Collaborator |
ISEYA Kenji
MIURA Seiji
CHEN Ying
KIYOKANE Naoya
SATO Kazufumi
TAKIZAWA Satoshi
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| Project Period (FY) |
2011-04-28 – 2015-03-31
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| Keywords | クラスター変分法 / スピノーダルオーダリング / 散漫散乱強度 |
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| Outline of Final Research Achievements |
By combining Cluster Variation Method with electronic structure total energy calculations, first-principles calculation of phase equilibria, spinodal ordering loci and diffuse intensity spectra are achieved for Fe-Pt and Fe-Ni systems. From the analysis of the relative position between phase boundary and spinodal ordering locus, it found that disorder-L10 transition in the vicinity of 50at% of Fe-Ni is of the first order in the low concentration (Ni) region and of the second order in the high concentration. Furthermore, Invar like behavior of the Coefficient of Thermal Expansion is revealed around the typical Invar composition and this is interpreted in terms of atomic configuration effects. Continuous Displacement Cluster Variation Method enabled one to calculate atomic displacement for a fcc system and diffuse intensity due to the local atomic displacement is obtained.
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| Free Research Field |
計算材料科学, 材料数理学
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