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

doi:10.1088/1674-1056/19/7/076201

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.

Keywords: phase transition elastic properties generalised gradient approximation boron arsenic

Accepted manuscript online:

PACS:	62.50.-p	(High-pressure effects in solids and liquids)
	64.70.K-
	61.66.Fn	(Inorganic compounds)
	65.40.G-	(Other thermodynamical quantities)
	62.20.D-	(Elasticity)
	81.40.Jj	(Elasticity and anelasticity, stress-strain relations)

Fund: 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).

Cite this article:

Lü Bing (吕兵), Linghu Rong-Feng (令狐荣锋), Yi Yong (易勇), Yang Xiang-Dong (杨向东) Characterisation of the high-pressure structural transition and elastic properties in boron arsenic 2010 Chin. Phys. B 19 076201

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

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