Applications of Cluster Variation Method to various internal freedom of alloys

2017 Fiscal Year Final Research Report

• Project/Area Number: 26289227
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Partial Multi-year Fund
• Section: 一般
• Research Field: Physical properties of metals/Metal-base materials
• Research Institution: Tohoku University
• Principal Investigator: Mohri Tetsuo 東北大学, 金属材料研究所, 特任教授 (20182157)
• Project Period (FY): 2014-04-01 – 2018-03-31
• Keywords: 有限温度磁性 / 規則相の緩和過程 / 変位型相変態

Outline of Final Research Achievements

In an alloy, various internal freedoms such as atomic configuration, atomic displacement, magnetic spin configuration etc exist, and their excitations as well as evolution plays key roles for emerging various functional and structural properties. It is, however, quite a difficult task to describe an accurate free energy of a system with multiple internal freedoms. In the present studies, we developed efficient method based on (Continuous Displacement) Cluster Variation Method to convert internal freedom of alloys to configurational freedom of atomic species which is the central concern of conventional Cluster Variation Method. Among various results, finite temperature magnetism of fcc-Ni, order-order relaxation process associated with quenching operation on Ni3Al and displacive phase transition on a two-dimensional square lattice are emphasized.

Free Research Field

計算材料科学、材料数理学