高压物理学报

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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郝爱民 ¹^,² , 周铁军 ³ , 朱岩 ²^,⁴ , 刘鑫 ⁴

高压物理学报 | 2012,26(4): 395-401

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高压物理学报 2012 , 26 (4) : 395 -401

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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郝爱民¹^,², 周铁军³, 朱岩²^,⁴, 刘鑫⁴

作者信息

^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

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

Ai-Min HAO¹^,², Tie-Jun ZHOU³, Yan ZHU²^,⁴, Xin LIU⁴

Affiliations

^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

HAO Ai-Min (1964-), male, Ph. D., professor, major in high-pressure physics. E-mail: aiminhao1991@yahoo.com.cn

出版时间: 2012-08-15

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摘要

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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。

关键词

弹性 / 热力学性质 / 高压 / 第一性原理计算

Abstract

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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.

Key words

elastic property / thermodynamic property / high pressure / ab initio calculations

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. 高压物理学报, 2012 , 26 (4) : 395 -401 .

Ai-Min HAO, Tie-Jun ZHOU, Yan ZHU, Xin LIU. 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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2012年第26卷第4期

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接收时间：2011-01-19
首发时间：2026-11-05
出版时间：2012-08-15

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收稿日期：2011-01-19
修回日期：2011-07-04

基金

National Natural Science Foundation of China(50771090; 50821001)

作者信息

^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

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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