CHEN-MOBIUS INVERSION THEOREM AND A STRUCTURAL REPRESENTATION OF CRYSTALLOGRAPHIC DIRECTION FAMILIES

被引：6

作者：

XIE, Q ^{[1
]}

HUANG, MC ^{[1
]}

机构：

[1] CCAST WORLD LAB,BEIJING 100080,PEOPLES R CHINA

来源：

PHYSICS LETTERS A | 1993年 / 184卷 / 01期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/0375-9601(93)90358-7

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

An alternative formula for the inverse calculation of the pairwise interatomic potential from the cohesive energy as a function of the lattice separation is presented. The formula is based on the structural representation of crystallographic direction families for a crystal lattice. The key mathematical treatment comes from the up-to-date Chen-Mobius inversion theorem. Both the case of a pure crystal lattice and the case of a binary superstructure are studied. The solution for the latter is based on a generalized Mobius inversion formula on a unitary semigroup. To make the technique of inverse calculation for pair potentials realistic and practicable for atomic simulations, the inverse calculation of the pair potential function with a volume-dependent correction term is discussed.

引用

页码：119 / 126

页数：8