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

郝爱民; 周铁军; 朱岩; 刘鑫

doi:10.11858/gywlxb.2012.04.006

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

doi: 10.11858/gywlxb.2012.04.006

郝爱民^1,2, ,,
周铁军³,
朱岩^2,4,
刘鑫⁴

1.
东北大学秦皇岛分校资源与材料学院，河北秦皇岛 066004；
2.
燕山大学亚稳材料制备技术与科学国家重点实验室，河北秦皇岛 066004；
3.
河北科技师范学院数信学院，河北秦皇岛 066004；
4.
河北科技师范学院理化学院，河北秦皇岛 066004

详细信息

通讯作者:
郝爱民 E-mail:aiminhao1991@yahoo.com.cn

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出版历程
- 收稿日期: 2011-01-19
- 修回日期: 2011-07-04
- 发布日期: 2012-08-15

First-Principles Investigations on Structure Transformation, Elastic and Thermodynamic Properties of TiN under High Pressure

HAO Ai-Min^{1,2
, ,},
ZHOU Tie-Jun³,
ZHU Yan^2,4,
LIU Xin⁴

1.
School of Resoures and Materials, Northeastern University at Qinhuangdao, Qinhuangdao 066004, China;
2.
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China;
3.
College of Mathematics and Information, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China;
4.
College of Physics and Chemistry, Hebei Normal University of Science and Technology, Qinhuangdao 066004, China

摘要

摘要: 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348 GPa；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。
- 弹性 /
- 热力学性质 /
- 高压 /
- 第一性原理计算
Abstract: 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.
- elastic property /
- thermodynamic property /
- high pressure /
- ab initio calculations

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