高压下TiN的结构转变、弹性和热力学性质的第一性原理计算

摘要

An investigation on the structure transformation,elastic and thermodynamic properties of TiN under high pressure is conducted using first-principles calculations based on density functional theory（DFT） with the plane wave basis set.At elevated pressures TiN is predicted to undergo a structural phase transition from a relatively open NaCl-type（B1） structure into a denser CsCl-type（B2） structure.The predicted transition pressure is 348 GPa.The elastic constants,Debye temperature,and heat capacity each as a function of pressure and/or temperature of TiN are presented.%利用基于密度泛函的第一性原理,计算了高压下TiN的结构转变、弹性和热力学性质。计算结果表明：在压力作用下,TiN经历了从NaCl型结构到CsCl型结构的转变,转变压力为348GPa;TiN的弹性系数随着压力的增加呈线性增加规律。此外,还给出了德拜温度和热容量这两个重要热力学量与温度和（或）压力的依赖关系。