| 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 |
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| 引用本文： | 郝爱民,周铁军,朱岩,刘鑫.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[J].高压物理学报,2012,26(4):395-401. |
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| 作者姓名： | 郝爱民 周铁军 朱岩 刘鑫 |
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| 作者单位： | 东北大学秦皇岛分校资源与材料学院;燕山大学亚稳材料制备技术与科学国家重点实验室;河北科技师范学院数信学院;河北科技师范学院理化学院 |
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| 基金项目： | National Natural Science Foundation of China(50771090,50821001) |
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| 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。
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| 关 键 词： | 弹性 热力学性质 高压 第一性原理计算 |
First-Principles Investigations on Structure Transformation,Elastic and Thermodynamic Properties of TiN under High Pressure |
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| HAO Ai-Min,ZHOU Tie-Jun,ZHU Yan,LIU Xin.First-Principles Investigations on Structure Transformation,Elastic and Thermodynamic Properties of TiN under High Pressure[J].Chinese Journal of High Pressure Physics,2012,26(4):395-401. |
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| Authors: | HAO Ai-Min ZHOU Tie-Jun ZHU Yan LIU Xin |
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| Institution: | 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 ofScience and Technology,Qinhuangdao 066004,China;4.College of Physics and Chemistry,Hebei Normal University ofScience and Technology,Qinhuangdao 066004,China) |
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| 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. |
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| Keywords: | elastic property thermodynamic property high pressure ab initio calculations ab initio calculations |
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