First-principles study on the structural, elastic and electronic properties of Ti2SiN under high pressure

作者：Li, Hui; Wang, Zhenjun^*; Sun, Guodong; Yu, Pengfei; Zhang, Wenxue

来源：Solid State Communications, 2016, 237: 24-27.

DOI：10.1016/j.ssc.2016.03.019

• Ti2SiN
• Elastic properties
• Electronic properties
• High pressure

The structural, elastic and electronic properties of Ti2SiN under pressure range of 0-50 GPa have been systemically investigated by first-principles calculations. It is found that both Poisson's ratio and shear anisotropy factor of Ti2SiN increase with pressure, and Ti2SiN is elastic anisotropic. The DOS and Mulliken population analysis have been explored, which indicts that Ti2SiN is metallic-covalent-ionic in nature. The present calculations may contribute preliminary results and a better understanding of Ti2SiN for its applications under high pressure environments.

• 出版日期2016-7
• 单位长安大学