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First-Principles Investigations on Structure Transformation，Elastic and Thermodynamic Properties of TiN under High Pressure
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Ai-Min HAO1, 2, Tie-Jun ZHOU3, Yan ZHU2, 4, Xin LIU4
Chinese Journal of High Pressure Physics | 2012, 26(4) : 395 - 401
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Chinese Journal of High Pressure Physics | 2012, 26(4): 395-401
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First-Principles Investigations on Structure Transformation，Elastic and Thermodynamic Properties of TiN under High Pressure
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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:

About Author:

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

Published: 2012-08-15
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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.

elastic property  /  thermodynamic property  /  high pressure  /  ab initio calculations
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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Funding
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  • National Natural Science Foundation of China(50771090; 50821001)
References
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Year 2012 volume 26 Issue 4
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Article Info
  • Receive Date：2011-01-19
  • Online Date：2026-11-05
  • Published：2012-08-15
Article Data
Affiliations
History
  • Received：2011-01-19
  • Revised：2011-07-04
Funding
National Natural Science Foundation of China(50771090; 50821001)
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
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Citations
表12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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