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Calculations of single-crystal elastic constants made simple
文献类型：期刊论文
| 作者 | R. Yu ; J. Zhu ; H. Q. Ye |
| 刊名 | Computer Physics Communications
 |
| 出版日期 | 2010 |
| 卷号 | 181期号:3页码:671-675 |
| 关键词 | Elasticity 1st-principles pressure diamond alloys tisi2 |
| ISSN号 | 0010-4655 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31665]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | R. Yu,J. Zhu,H. Q. Ye. Calculations of single-crystal elastic constants made simple[J]. Computer Physics Communications,2010,181(3):671-675. |
| APA | R. Yu,J. Zhu,&H. Q. Ye.(2010).Calculations of single-crystal elastic constants made simple.Computer Physics Communications,181(3),671-675. |
| MLA | R. Yu,et al."Calculations of single-crystal elastic constants made simple".Computer Physics Communications 181.3(2010):671-675. |
入库方式： OAI收割
来源：金属研究所
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