Citation

Q. Xie et Mc. Huang, CHEN-MOBIUS INVERSION THEOREM AND A STRUCTURAL REPRESENTATION OF CRYSTALLOGRAPHIC DIRECTION FAMILIES, Physics letters. A, 184(1), 1993, pp. 119-126

Citations number

13

Language

INGLESE

art.tipo

Article

Categorie Soggetti

Physics

Journal title

ISSN journal

0375-9601

Volume

184

Issue

1

Year of publication

1993

Pages

119 - 126

Database

ISI

SICI code

0375-9601(1993)184:1<119:CITAAS>2.0.ZU;2-0

Abstract

An alternative formula for the inverse calculation of the pairwise int
eratomic potential from the cohesive energy as a function of the latti
ce separation is presented. The formula is based on the structural rep
resentation of crystallographic direction families for a crystal latti
ce. The key mathematical treatment comes from the up-to-date Chen-Mobi
us inversion theorem. Both the case of a pure crystal lattice and the
case of a binary superstructure are studied. The solution for the latt
er is based on a generalized Mobius inversion formula on a unitary sem
igroup. To make the technique of inverse calculation for pair potentia
ls realistic and practicable for atomic simulations, the inverse calcu
lation of the pair potential function with a volume-dependent correcti
on term is discussed.