1ST-PRINCIPLES CALCULATION OF L1O-DISORDER TRANSITION-TEMPERATURE FOR AU-PD ALLOY

被引：16

作者：

MOHRI, T

TAKIZAWA, S

TERAKURA, K

机构：

[1] UNIV TOKYO,DEPT PHYS,TOKYO 106,JAPAN

[2] UNIV TOKYO,INST SOLID STATE PHYS,MINATO KU,TOKYO 106,JAPAN

来源：

MATERIALS TRANSACTIONS JIM | 1990年 / 31卷 / 04期

关键词：

augumented spherical wave method; cluster expansion method; cluster variation method; first-principles calculation; gold-palladium alloy; instability temperature; phase diagram;

D O I：

10.2320/matertrans1989.31.315

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The first-principles calculation is attempted for Au-Pd phase diagram in the vicinity of equi-atomic composition. The obtained transition temperature is about 350 K, for which experimental data scatter significantly. The transition seems to be of a second order below 40 at.% of Pd, which is most probably caused by a fairly big contribution of the multi-body interaction energy. Also a serious doubt is cast on the existing phase diagrams near the 1:3 and 3:1 composition. © 1990, The Japan Institute of Metals. All rights reserved.

引用

页码：315 / 316

页数：2

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