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首页> 外文期刊>Physica, B. Condensed Matter >Pressure induced structural phase transition and elastic properties in BSb, AlSb, GaSb and InSb compounds
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Pressure induced structural phase transition and elastic properties in BSb, AlSb, GaSb and InSb compounds

机译：BSb，AlSb，GaSb和InSb化合物中压力诱导的结构相变和弹性

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摘要

By formulating an effective interionic interaction potential that incorporates the long-range Coulomb, the covalency effects, the charge transfer caused by the deformation of the electron shells of the overlapping ions, the Hafemeister and Flygare type short-range overlap repulsion extended upto the second neighbour ions and the van der Waals (vdW) interaction, the pressure dependent elastic and thermodynamical properties of the III-V antimonide semiconductors as YSb (Y=B, Al, Ga, and In) are investigated. Estimated values of phase transition pressure of YSb antimonides are consistent with the available data on the phase transition pressures. The ratio R-S/B of S (Voigt averaged shear modulus) over B (bulk modulus), elastic wave velocity, average wave velocity and Debye temperature as functions of pressure is calculated. From the ratio R-S/B it is inferred that YSb (Y-Al, Ga, and In) are ductile and BSb is brittle in zinc blende (B3) phase. To our knowledge this is the first quantitative theoretical prediction of the ductile (brittle) nature of YSb antimonides and still awaits experimental confirmations.
机译：通过制定包含远距离库仑的有效的离子相互作用势，共价效应，由重叠离子的电子壳变形引起的电荷转移，Hafemeister和Flygare型短程重叠排斥力扩展到第二个邻居离子和范德华力（vdW）相互作用，研究了III-V锑合金YSb（Y = B，Al，Ga和In）与压力有关的弹性和热力学性质。 YSb锑的相变压力的估计值与相变压力的可用数据一致。计算出S（Voigt平均剪切模量）与B（体模量）之比R-S / B，弹性波速度，平均波速和德拜温度随压力的变化。从比率R-S / B可以推断出，YSb（Y-Al，Ga和In）是延性的，而BSb在锌混合（B3）相中是脆性的。据我们所知，这是对YSb锑的延性（脆性）性质的第一个定量理论预测，尚待实验证实。

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