First-principles investigation on the elastic stability and thermodynamic properties of Ti_2SC

• Published in: 中国物理B：英文版 Vol. 21; no. 5; pp. 445 - 454
• Main Author: 杨则金 郭云东 令狐荣锋 程新路 杨向东
• Format: Journal Article
• Language: English
• Published: 01.05.2012
• Subjects: 原子结构参数; 密度泛函理论; 广义梯度近似; 弹性常数; 弹性稳定性; 温度依赖性; 热力学性质; 计算压力
• ISSN: 1674-1056; 2058-3834
• DOI: 10.1088/1674-1056/21/5/056301

Using Vanderbilt-type plane-wave ultrasoft pseudopotentials within the generalized gradient approximation（GGA） in the frame of density functional theory（DFT）,we have investigated the crystal structures,elastic,and thermodynamic properties for Ti2SC under high temperature and high pressure.The calculated pressure dependence of the lattice volume is in excellent agreement with the experimental results.The calculated structural parameter of the Ti atom experienced a subtle increase with applied pressures and the increase suspended under higher pressures.The elastic constants calculations demonstrated that the crystal lattice is still stable up to 200 GPa.Investigations on the elastic properties show that the c axis is stiffer than the a axis,which is consistent with the larger longitudinal elastic constants（C 33,C 11） relative to transverse ones（C 44,C 12,C 13）.Study on Poisson＇s ratio confirmed that the higher ionic or weaker covalent contribution in intra-atomic bonding for Ti2SC should be assumed and the nature of ionic increased with pressure.The ratio（B/G） of bulk（B） and shear（G） moduli as well as B/C 44 demonstrated the brittleness of Ti2SC at ambient conditions and the brittleness decreased with pressure.Moreover,the isothermal and adiabatic bulk moduli displayed opposite temperature dependence under different pressures.Again,we observed that the Debye temperature and Gru篓neisen parameter show weak temperature dependence relative to the thermal expansion coefficient,entropy,and heat capacity,from which the pressure effects are clearly seen.