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A First-Principles Study on Basal/Prismatic Reorientation-Induced Twinning Path and Alloying Effect in Hexagonal Metals |
Gang ZHOU1,2, Lihua YE1, Hao WANG1(), Dongsheng XU1, Changgong MENG2, Rui YANG1 |
1 Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China 2 School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, China |
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Cite this article:
Gang ZHOU, Lihua YE, Hao WANG, Dongsheng XU, Changgong MENG, Rui YANG. A First-Principles Study on Basal/Prismatic Reorientation-Induced Twinning Path and Alloying Effect in Hexagonal Metals. Acta Metall Sin, 2018, 54(4): 603-612.
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Abstract In hexagonal metals and alloys, deformation twinning plays an important role, because it is closely relevant to the mechanical behaviors. Recent studies have proposed a new twinning mode via direct lattice reorientation, which results in the basal/prismatic boundary, however, some important details remain unanswered, e.g., the twinning path and alloying effect. In this work, first principles calculations were employed to systematically study the reorientation process from basal to prismatic orientation in hexagonal metals and corresponding alloying effect. The result indicates that different activation energies are required to reorient in various hexagonal metals, and among them, the energy in Mg is the lowest and Os is the highest. Shear and shuffle components compose the reorientation process, where the shuffle component always contributes a significant part of the activation energy in Mg, whereas in Ti with sufficient shear strain, subsequent transition becomes energy-downhill. The pure shear was effected by alloying elements in Mg alloys, but pure shuffle in Ti alloys. Under certain shear or shuffle, subsequent activation energy has a complex dependence on alloying elements.
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Received: 27 June 2017
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Fund: Supported by National Key Research and Development Program of China (No.2016YFB0701304) and National Natural Science Foundation of China (No.51671195) |
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