Local lattice relaxations in random metallic alloys: Effective tetrahedron model and supercell approach

被引：100

作者：

Ruban, AV ^{[1
]}

Simak, SI

Shallcross, S

Skriver, HL

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

[3] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, S-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2003年 / 67卷 / 21期

关键词：

D O I：

10.1103/PhysRevB.67.214302

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a simple effective tetrahedron model for local lattice relaxation effects in random metallic alloys on simple primitive lattices. A comparison with direct ab initio calculations for supercells representing random Ni0.50Pt0.50 and Cu0.25Au0.75 alloys as well as the dilute limit of Au-rich CuAu alloys shows that the model yields a quantitatively accurate description of the relaxtion energies in these systems. Finally, we discuss the bond length distribution in random alloys.

引用

页数：12

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