Ab initio calculations of structure and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures

作者：Liu, X. K.^*; Tang, B.; Zhang, Y.

来源：The European Physical Journal - Applied Physics, 2013, 64(1): 10201.

DOI：10.1051/epjap/2013130313

• 1ST PRINCIPLES
• 1ST-PRINCIPLES
• SOLIDS

The structural and thermodynamic properties of tetragonal-TiH2 under high temperatures and pressures are investigated by Ab initio calculations based on pseudo-potential plane-wave density functional theory method within using the generalized gradient approximation (GGA) and quasi-harmonic Debye model. Some ground state properties such as lattice constants, bulk modulus and elastic constants are good agreement with the available experimental results and other theoretical data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the thermodynamic properties of tetragonal-TiH2 such as thermal expansion coefficient, Debye temperature, heat capacity and Gruneisen parameters dependence of temperature and pressure in the range of 0-1000 K and 0-10 GPa are also presented, respectively.

• 出版日期2013-10
• 单位中国工程物理研究院核物理与化学研究所; 中国工程物理研究院