Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

Chang J; Chen XR; Cheng Y; Zhu J

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Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

机译：压力下锌锌混合结构LiZnN的弹性和热力学性质

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The elastic and thermodynamic properties of the cubic zinc-blende (ZB) structure LiZnN under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The pressure and temperature dependences of the elastic modulus of the filled tetrahedral compounds LiZnN are presented. The calculated results are in excellent agreement with the available experimental data and other theoretical results. Finally, the thermodynamic properties of the zinc-blende structure LiZnN are predicted by using the quasi-harmonic Debye model., the heat capacity C-v, the thermal expansion alpha and the Gruneisen parameter gamma on pressure P and temperature T are also obtained successfully in the ranges of 0-100 GPa and 0-2000 K.

机译：在广义梯度近似（GGA）中，采用从头算的平面波wave势密度泛函理论方法，研究了立方晶状ZnZn（LiBN）结构在高压和高温下的弹性和热力学性质。给出了填充的四面体化合物LiZnN的弹性模量的压力和温度依赖性。计算结果与可用的实验数据和其他理论结果高度吻合。最后，利用准谐波Debye模型预测了混合锌结构LiZnN的热力学性质，并成功获得了在压力P和温度T下的热容Cv，热膨胀α和Gruneisen参数γ。范围为0-100 GPa和0-2000K。

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《Physica, B. Condensed Matter》 |2010年第2期|共5页
作者
Chang J; Chen XR; Cheng Y; Zhu J;
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正文语种 eng
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ab initio calculations; Elastic properties; Thermodynamic properties; Alloy;

机译：从头算;弹性性能;热力学性能;合金;

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1. Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure [J] . Chang J, Chen XR, Cheng Y, Physica, B. Condensed Matter . 2010,第2期

机译：压力下锌锌混合结构LiZnN的弹性和热力学性质
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Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure

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