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题名: Calculations of single-crystal elastic constants made simple
作者: R. Yu;  J. Zhu;  H. Q. Ye
发表日期: 2010
摘要: We present an efficient method to obtain single-crystal elastic constants. Using the method, the computation effort for the complete set of elastic constants (21 components for a triclinic crystal) of a crystal under a given strain state is similar to that for the bulk modulus, where the latter is normally calculated first together with the equilibrium volume by fitting the volume-dependent energy to an equation of state. The idea in the efficiency improvement is to apply linear-independent coupling strains to a crystal, and to extract the complete set of elastic constants simultaneously. For the new method. a single set of strains are universally applicable to all crystals, and less number of strains are needed for crystals of higher symmetry. Calculated single-crystal elastic constants of cubic diamond, hexagonal osmium, orthorhombic TiSi(2) and monoclinic Mg(5)Si(6) are given as examples. (C) 2009 Elsevier B.V. All rights reserved.
KOS主题词: Elasticity;  Pressure;  diamond;  Alloys
刊名: Computer Physics Communications
相关网址: <Go to ISI>://WOS:000274576800019
Appears in Collections:中国科学院金属研究所_期刊论文

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Recommended Citation:
R. Yu,J. Zhu,H. Q. Ye. Calculations Of Single-crystal Elastic Constants Made Simple[J]. Computer Physics Communications,2010,181(3):671-675.

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