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Pressure induced mechanical properties of boron based pnictides
Authors:Dinesh Varshney  G. Joshi  Meenu Varshney  Swarna Shriya
Affiliation:1. School of Physics, Vigyan Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;2. School of Instrumentation, USIC Bhawan, Devi Ahilya University, Khandwa Road Campus, Indore 452001, India;3. Department of Physics, M.B. Khalsa College, Indore 452002, India
Abstract:The elastic and thermodynamical properties of the III–V semiconductors as BY (Y = N, P, As) are calculated in zincblende and NaCl phases by formulating an effective interionic interaction potential. This potential consists of the long-range Coulomb, the Hafemeister and Flygare type short-range overlap repulsion extended up to the second neighbour ions and the van der Waals (vdW) interaction. The variations of elastic constants with pressure follow a systematic trend identical to that observed in other compounds of ZnS type structure family and the Born relative stability criteria is valid in boron monopnictides. From the elastic constants the Poisson's ratio ν, the ratio RS/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic wave velocity, average wave velocity and thermodynamical property Debye temperature are calculated. By analyzing the Poisson's ratio ν and the ratio RS/B we conclude that at low pressures the boron monopnictides are brittle in nature in ZnS phase and ductile nature at high pressures in both ZnS and NaCl phases. To our knowledge this is the first quantitative theoretical prediction of the pressure dependence of ductile (brittle) nature of BY compounds.
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