The energetics of steps on transition metal surfaces

被引：13

作者：

Vitos, L ^{[1
]}

Ruban, AV

Skriver, HL

Kollár, J

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] Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary

来源：

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES | 1998年 / 78卷 / 5-6期

基金：

匈牙利科学研究基金会;

关键词：

D O I：

10.1080/13642819808206750

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have applied our recently established database of surface free energies and surface free energy anisotropies of low-index surfaces in a study of the energetics of surface steps for cubic transition metals. The first-principles results from the database are used for a cluster expansion of the surface free energy which is subsequently used for high-index surfaces. The accuracy of the expansion is established by a comparison with first-principles results for a few high-index surfaces. Using the cluster expansion for the surface energy of vicinal surfaces we derive the monoatomic step-formation energies for different close-packed bcc and fee surface facets. Trends in the anisotropy of the step energy are also discussed.

引用

页码：487 / 495

页数：9

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