First-principles calculation of microstructural processes in alloys

被引：4

作者：

Mohri, Tetsuo ^{[1
,2
]}

机构：

[1] Hokkaido Univ, Grad Sch Engn, Res Ctr Integrat Math, Sapporo, Hokkaido 0608628, Japan

[2] Hokkaido Univ, Grad Sch Engn, Div Mat Sci & Engn, Sapporo, Hokkaido 0608628, Japan

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 04期

关键词：

Phase Field Method; Cluster Variation Method; First-principles calculation; Continuous Displacement Cluster Variation; Methods; Fe-Pd system; L1(0) ordered phase; Coarse graining; PHASE FIELD METHOD; ANTIPHASE BOUNDARIES; FREE-ENERGY; FE-PD; CONTINUOUS-DISPLACEMENT; NONUNIFORM SYSTEM; AB-INITIO; APPROXIMATION; EQUILIBRIA; DIAGRAMS;

D O I：

10.1016/j.commatsci.2010.02.001

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

By combining Cluster Variation Method with FLAPW electronic structure total energy calculations and Phase Field Method, time evolution of Anti Phase Boundary associated with L1(0) ordering process in Fe-Pd was calculated from the first-principles. The theoretical framework of these calculations is reviewed, and it is pointed out that the introduction of the local lattice relaxation effects is indispensable to achieve higher accuracy. Preliminary calculations based on Continuous Displacement Cluster Variation Method are attempted on two-dimensional square lattice to examine the significance of the local lattice relaxation effects. (C) 2010 Published by Elsevier B.V.

引用

页码：S181 / S186

页数：6

共 33 条

[1] The concentration and temperature dependences of antiphase-boundary energies in gamma-TiAl: a first-principles study [J].