2012 Fiscal Year Final Research Report
Analysis of order-disorder transition in V-H system by the cluster variation method
| Project/Area Number |
22560662
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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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 | National Institute for Materials Science |
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Principal Investigator |
ONODERA Hidehiro 独立行政法人物質・材料研究機構, 理論計算科学ユニット, NIMS特別研究員 (20354144)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 水素貯蔵合金 / V-H系 / 規則-不規則変態 / クラスター変分法 / 侵入型八面体サイト / bcc八面体近似 / 第三近接相互作用 |
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| Research Abstract |
The configurational entropy formula of the Cluster Variation Method in the octahedron approximation for the bcc structure has been derived, and the CVM has been applied to the analysis on the order-disorder transition in the V-H system. It has been confirmed that both the third and fourth nearest neighbor pair interactions, v_ 3 and v_ 4, stabilize the ordered phase and strongly affect the transition. The narrow width of the two phase region show that the order-disorder transition is the first order, but is extremely close to the second order.
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