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Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress

文献类型：期刊论文

作者Wang, Zhiguang1; Liu, Wei3; Wu, Xuebang3; Li, Xiangyan3; Liu, C. S.3; Fang, Q. F.3; Chen, Jun-Ling2; Luo, Guang-Nan2
刊名COMPUTATIONAL MATERIALS SCIENCE
出版日期2015-01
卷号96页码:117-123
关键词First-principles Elastic constants Fe-base binary alloys
ISSN号0927-0256
DOI10.1016/j.commatsci.2014.08.048
英文摘要In the extraction of elastic constants of cubic crystals from first-principles calculations of energy or stress, the relative deviation of the adopted lattice-constants from true values (Delta a/a(0)) is inevitably added to the diagonal components of the applied elastic strains, which might lead to sizeable inaccuracy of bulk modulus B and tetragonal shear modulus C'. This paper suggests an arithmetic scheme that dramatically decrease the error transfer from Delta a/a(0) in the extraction of B and C' from first-principles calculations of stress. By using this scheme, we compute the elastic constants of alpha-Fe, which are all in good agreement with those extracted by least-squares scheme from the same level first-principles calculations of energy and stress. The computed Young's modulus E and polycrystalline shear modulus G of Fe-base binary alloys at alloy concentration of 0.78 at.% are both satisfactorily consistent with the data at 0 K deduced from the available experimental measurements. Theoretical basis and tests both indicate that the suggested scheme is accurate and efficient in extracting elastic constants of cubic crystals at equilibrium. (C) 2014 Elsevier B. V. All rights reserved.
WOS关键词AUGMENTED-WAVE METHOD ; AB-INITIO ; SOLID-SOLUTIONS ; IRON ; FE ; APPROXIMATION ; PRESSURES ; SI
资助项目Strategic Priority Research Program of Chinese Academy of Sciences[KJCX2-YW-N35] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA03010303]
WOS研究方向Materials Science
语种英语
WOS记录号WOS:000344946600018
出版者ELSEVIER SCIENCE BV
源URL[http://119.78.100.186/handle/113462/56539]  
专题近代物理研究所_先进核能材料研究室（ADS）
通讯作者Liu, C. S.
作者单位1.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China
2.Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China
3.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China
推荐引用方式
GB/T 7714		 Wang, Zhiguang,Liu, Wei,Wu, Xuebang,et al. Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress[J]. COMPUTATIONAL MATERIALS SCIENCE,2015,96:117-123.
APA Wang, Zhiguang.,Liu, Wei.,Wu, Xuebang.,Li, Xiangyan.,Liu, C. S..,...&Luo, Guang-Nan.(2015).Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress.COMPUTATIONAL MATERIALS SCIENCE,96,117-123.
MLA Wang, Zhiguang,et al."Arithmetic extraction of elastic constants of cubic crystals from first-principles calculations of stress".COMPUTATIONAL MATERIALS SCIENCE 96(2015):117-123.

入库方式： OAI收割

来源：近代物理研究所

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