CALCULATION OF SURFACE STRESS IN A LINEAR COMBINATION OF ATOMIC ORBITALS REPRESENTATION

被引：35

作者：

FEIBELMAN, PJ

机构：

[1] Solid State Theory Division, Sandia National Laboratories, Albuquerque

来源：

PHYSICAL REVIEW B | 1994年 / 50卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.50.1908

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A method is presented for separating ''bulk'' and ''surface'' contributions to the strain derivative of the total energy of a two-dimensionally periodic, several-layer slab. The method, involving a layerwise decomposition of the sums and integrals required to calculate the derivative, makes it possible to compute a surface stress via a single, linear combination of atomic orbitals slab calculation. Application to Al(111) yields a predicted tensile surface stress of magnitude 0.090 eV/angstrom2.

引用

页码：1908 / 1911

页数：4

共 17 条

[11] THE ORIGIN AND POSSIBLE IMPLICATIONS OF SURFACE STRESS ON METALS [J].