FORMATION ENERGY OF DISORDERED ALLOYS FROM THE ENERGETICS OF ORDERED COMPOUNDS

被引：16

作者：

AMADOR, C

BOZZOLO, G

机构：

[1] ANALEX CORP, BROOKPARK, OH 44142 USA

[2] NASA, LEWIS RES CTR, CLEVELAND, OH 44135 USA

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 02期

关键词：

D O I：

10.1103/PhysRevB.49.956

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The cluster expansion technique is used in combination with first-principles calculations of the total energy of ordered compounds to study the energetics of the disordered phase for a number of alloy systems. The effect of short-range order, as seen in the energy differences between an alloy with the configuration corresponding to finite temperature and the perfectly random one is studied. The role of relaxation due to large size mismatch is discussed in terms of an effective cluster volume approximation. Very good agreement with measured energies of formation is obtained when short-range order and relaxation effects are taken into account.

引用

页码：956 / 960

页数：5

共 16 条

[1] INTERNAL STRAIN EFFECTS ON THE PHASE-DIAGRAM OF NI-PT ALLOYS [J].