中国物理B ›› 2010, Vol. 19 ›› Issue (7): 76201-076201.doi: 10.1088/1674-1056/19/7/076201

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Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

杨向东1, 吕兵2, 令狐荣锋2, 易勇3   

  1. (1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; (3)School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621900, China
  • 出版日期:2010-07-15 发布日期:2010-07-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010), the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066 and [2009]06), the project of Aiding Elites' Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42).

Characterisation of the high-pressure structural transition and elastic properties in boron arsenic

Lü Bing (吕兵)ab, Linghu Rong-Feng (令狐荣锋)ab, Yi Yong (易勇)c, Yang Xiang-Dong (杨向东)a   

  1. a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550001, China; c School of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621900, China
  • Online:2010-07-15 Published:2010-07-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010), the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066 and [2009]06), the project of Aiding Elites' Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42).

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摘要： This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory. Using the relation between enthalpy and pressure, it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa. Then the elastic constants C11, C12, C44, bulk modulus, shear modulus, Young modulus, anisotropy factor, Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs. The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.

Abstract: This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory. Using the relation between enthalpy and pressure, it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa. Then the elastic constants C11, C12, C44, bulk modulus, shear modulus, Young modulus, anisotropy factor, Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs. The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values.

Key words: phase transition, elastic properties, generalised gradient approximation, boron arsenic

中图分类号:  (High-pressure effects in solids and liquids)

  • 62.50.-p
61.66.Fn (Inorganic compounds) 65.40.G- (Other thermodynamical quantities) 62.20.D- (Elasticity) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)