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论文类型：期刊论文

发表时间：2010-05-01

发表刊物：3rd International Symposium on Functional Materials/Advances in Functional Materials Conference

收录刊物：SCIE、EI、CPCI-S、Scopus

卷号：T139

ISSN号：0031-8949

摘要：We present some empirical formulae to estimate the elastic moduli of rocksalt-, zincblende- and chalcopyrite-structured crystals on the basis of the electronegativities of bonded atoms in the crystallographic frame. The calculated bulk and shear moduli agree well with the available experiments. For those crystals for which there are no available experimental data for the bulk or shear modulus, we give here some recommended values. Our calculations show that the elastic properties of cystals can be determined by using their different bonding conditions, and electronegativity can effectively reflect the detailed chemical bonding behavior of constituent atoms. The present work provides a useful guide to compositionally design crystal materials with good mechanical performance.