中國有色金屬學(xué)報(bào)(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 23 No. 12 December 2013 |
（1. Department of Physics and information Technology, Baoji University of Arts and Sciences, Baoji 721016, China;
2. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China;
3. School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China;
4. Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China）
Abstract:First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus G as a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend: . The shear moduli of Re2N within the (0001) basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K.
Key words: Re2N; transition metal nitrides; elastic properties; thermodynamic properties
