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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.
2018-04-01
发表期刊JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
ISSN1005-0302
卷号34期号:4页码:700-707
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.
部门归属[zhou, gang ; ye, lihua ; wang, hao ; xu, dongsheng ; yang, rui] chinese acad sci, inst met res, shenyang 110016, liaoning, peoples r china ; [zhou, gang ; meng, changgong] dalian univ technol, dalian 116024, peoples r china
关键词Augmented-wave Method Am30 Magnesium Alloy Deformation Mg Microstructure Compression Evolution Behavior Az31b Slip
学科领域Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
资助者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]
收录类别SCI
语种英语
文献类型期刊论文
条目标识符http://ir.imr.ac.cn/handle/321006/79401
专题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.
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