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Indexed by:期刊论文

Date of Publication:2010-05-01

Journal:3rd International Symposium on Functional Materials/Advances in Functional Materials Conference

Included Journals:SCIE、EI、CPCI-S、Scopus

Volume:T139

ISSN No.:0031-8949

Abstract: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.