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论文类型：期刊论文

发表时间：2011-05-01

发表刊物：PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

收录刊物：Scopus、SCIE

卷号：248

期号：5

页面范围：1227-1236

ISSN号：0370-1972

关键字：bulk modulus; chemical bonds; crystal structure; electronegativity

摘要：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