Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations

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	Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations
	Zhou, G; Ye, LH; Wang, H; Xu, DS; Meng, CG; Yang, R; Wang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
刊名	JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
	2018-04-01
卷号	34 期号:4 页码:700-707
关键词	Augmented-wave Method Am30 Magnesium Alloy Deformation Mg Microstructure Compression Evolution Behavior Az31b Slip
ISSN号	1005-0302
英文摘要	Employing ab initio calculations, we systematically investigated the energy paths of [10 (1) over bar2] twin-related lattice reorientation in hexagonal metals Be, Mg, Sc, Ti, Co, Y, Zr, Tc, Ru, Gd, Tb, Dy, Ho, Er, Tm, Lu, Hf, Re, and Os. Among the studied systems, lattice reorientation energy increases in the order of Mg, Gd, Tb, Dy, Zr, Tc, Ti, Ho, Y, Co, Er, Sc, Be, Tm, Lu, Hf, Re, Ru and Os. The reorientation process consists of shear and shuffle components. Concerning the significance of shuffle, these hexagonal metals fall into two groups. In the first group, which includes Mg, Co, Ru, Re and Os, regardless of the shear amount, subsequent shuffle is an energy-uphill process, while in the second group, which includes Ti, Tc, Be, Y, Gd, Tb, Dy, Ho, Zr, Er, Sc, Hf, Lu and Tm, shuffle becomes an energy-downhill process if shear component reaches an adequate level (at least 60%). These results qualitatively explain the present observation of lattice reorientation in hexagonal metals, and shed light upon a general understanding on the [10 (1) over bar2] twinning behavior in the aim of improving materials properties. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.; Employing ab initio calculations, we systematically investigated the energy paths of [10 (1) over bar2] twin-related lattice reorientation in hexagonal metals Be, Mg, Sc, Ti, Co, Y, Zr, Tc, Ru, Gd, Tb, Dy, Ho, Er, Tm, Lu, Hf, Re, and Os. Among the studied systems, lattice reorientation energy increases in the order of Mg, Gd, Tb, Dy, Zr, Tc, Ti, Ho, Y, Co, Er, Sc, Be, Tm, Lu, Hf, Re, Ru and Os. The reorientation process consists of shear and shuffle components. Concerning the significance of shuffle, these hexagonal metals fall into two groups. In the first group, which includes Mg, Co, Ru, Re and Os, regardless of the shear amount, subsequent shuffle is an energy-uphill process, while in the second group, which includes Ti, Tc, Be, Y, Gd, Tb, Dy, Ho, Zr, Er, Sc, Hf, Lu and Tm, shuffle becomes an energy-downhill process if shear component reaches an adequate level (at least 60%). These results qualitatively explain the present observation of lattice reorientation in hexagonal metals, and shed light upon a general understanding on the [10 (1) over bar2] twinning behavior in the aim of improving materials properties. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
学科主题	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
语种	英语
资助机构	National Key Research and Development Program of China [2016YFB0701304]; National Natural Science Foundation of China [51671195]; Youth Innovation Promotion Association of Chinese Academy of Sciences [2015151]
公开日期	2018-06-05
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79401]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, H (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Zhou, G,Ye, LH,Wang, H,et al. Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations[J]. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,2018,34(4):700-707.
APA	Zhou, G.,Ye, LH.,Wang, H.,Xu, DS.,Meng, CG.,...&Wang, H .(2018).Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations.JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY,34(4),700-707.
MLA	Zhou, G,et al."Energy paths of twin-related lattice reorientation in hexagonal metals via ab initio calculations".JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY 34.4(2018):700-707.