Mechanical and Electronic Properties of XC6 and XC12

Materials

Meiguang Zhang¹  Quan Zhang²  Qun Wei³ 

[1] College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China;School of Microelectronics, Xidian University, Xi’an 710071, China;School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China;

关键词: first-principles calculations;    carbides;    mechanical properties;    elastic anisotropy;   

DOI  :  10.3390/ma9090726

来源: DOAJ

【 摘 要 】

A series of carbon-based superconductors XC6 with high Tc were reported recently. In this paper, based on the first-principles calculations, we studied the mechanical properties of these structures, and further explored the XC12 phases, where the X atoms are from elemental hydrogen to calcium, except noble gas atoms. The mechanically- and dynamically-stable structures include HC6, NC6, and SC6 in XC6 phases, and BC12, CC12, PC12, SC12, ClC12, and KC12 in XC12 phases. The doping leads to a weakening in mechanical properties and an increase in the elastic anisotropy. C6 has the lowest elastic anisotropy, and the anisotropy increases with the atomic number of doping atoms for both XC6 and XC12. Furthermore, the acoustic velocities, Debye temperatures, and the electronic properties are also studied.

【 授权许可】

Unknown