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

作　　者：Gang Zhou Lihua Ye Hao Wang Dongsheng Xu Changgong Meng Rui Yang 

机构地区：[1]Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China [2]Dalian University of Technology,Dalian 116024,China

出　　处：《Journal of Materials Science & Technology》2018年第4期700-707,共8页材料科学技术（英文版）

基　　金：supported financially by the National Key Research and Development Program of China(No.2016YFB0701304);the National Natural Science Foundation of China(No.51671195);the Youth Innovation Promotion Association of Chinese Academy of Sciences(No.2015151)

摘　　要：Employing ab initio calculations, we systematically investigated tile energy paths of [1012] twin-related lattice reorientation in hexagonal metals Be, Mg, Sc, Ti, Co, Y, Zr, Tc, Ru, Gd, Tb, Dy, Ho, Er, Tin, 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, Tin, 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 Tin, 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 [1012] twinning behavior in the aim of improving materials properties.Employing ab initio calculations, we systematically investigated tile energy paths of [1012] twin-related lattice reorientation in hexagonal metals Be, Mg, Sc, Ti, Co, Y, Zr, Tc, Ru, Gd, Tb, Dy, Ho, Er, Tin, 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, Tin, 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 Tin, 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 [1012] twinning behavior in the aim of improving materials properties.

关 键 词：Hexagonal metal Twin Shear SHUFFLE FIRST-PRINCIPLES 

分 类 号：TG111[金属学及工艺—物理冶金]