Hits:

Indexed by:期刊论文

Date of Publication:2011-05-01

Journal:PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Included Journals:Scopus、SCIE

Volume:248

Issue:5

Page Number:1227-1236

ISSN No.:0370-1972

Key Words:bulk modulus; chemical bonds; crystal structure; electronegativity

Abstract:Electronegativity (EN) can be used to estimate the bulk modulus of different types of crystal materials on the basis of a newly proposed bulk modulus model. The bulk moduli of A(N)B(8-N) and A(m)B(n) type compounds, spinel- and chalcopyrite-structured compounds as well as polymorphic ABO(4) compounds are calculated and the results agree well with the experimental values. Upon the concept of EN, bond modulus and effective ionicity are introduced to describe the resisting ability of a chemical bond to compression, which is the origin of the bulk modulus of crystals. The current work allows us to rationally design crystal materials with high bulk modulus on the basis of their element compositions, e. g. the suitable option of EN shown in this work. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim