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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
  • ISSN号：1000-5773
  • 期刊名称：《高压物理学报》
  • 时间：0
  • 分类：O521.2[理学—高压高温物理;理学—物理]
  • 作者机构：[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
  • 相关基金：National Natural Science Foundation of China（50771090 50821001）
作者： 郝爱民[1,2], 周铁军[3], 朱岩[2,4], 刘鑫[4]
关键词： 弹性, 热力学性质, 高压, 第一性原理计算, elastic property, thermodynamic property, high pressure, ab initio calculations
中文摘要：

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。

英文摘要：

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.

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期刊信息
  • 《高压物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:四川省科学技术协会
  • 主办单位:中国物理学会 高压物理专业委员会 四川省物理学会
  • 主编：邹广田
  • 地址：四川省绵阳市919信箱110分箱
  • 邮编：621999
  • 邮箱：gaoya@caep.cn
  • 电话：0816-2490042
  • 国际标准刊号：ISSN：1000-5773
  • 国内统一刊号：ISSN：51-1147/O4
  • 邮发代号:62-132
  • 获奖情况:
  • 中国物理类核心期刊,EI、CI收录期刊,中国期刊方阵“双效”期刊
  • 国内外数据库收录:
  • 美国化学文摘（网络版）,荷兰文摘与引文数据库,日本日本科学技术振兴机构数据库,中国中国科技核心期刊,中国北大核心期刊（2004版）,中国北大核心期刊（2008版）,中国北大核心期刊（2011版）,中国北大核心期刊（2014版）,中国北大核心期刊（2000版）
  • 被引量:3617