利用第一性原理研究纤锌矿AlN的弹性及热力学性质

Study of Elastic and Thermodynamic Properties of Wurtzite AlN Using First Principles

  • 摘要: 利用第一性原理平面波赝势密度泛函理论,结合应力和应变的关系计算了压力下纤锌矿结构AlN的结构性质和弹性性质,并且通过准谐德拜模型计算了纤锌矿AlN在高温高压下热力学性质.计算结果显示:纤锌矿AlN的帯隙随着压强的增加变大;在各个压力点C11的值都要比C33的值大,表明纤锌矿结构AlN在x、y方向的硬度要比z方向的硬度大;纤锌矿结构AlN的压缩行为表现出各向异性随压力增加而增强.不同压强下的热容随着压强增加而减小

     

    Abstract: The structural properties and elastic properties of wurtzite AlN under high pressures have been calculated by using the first-principles plane-wave pseudopotential density functional theory and combined with the relationship between stress and strain. The thermodynamic properties of wurtzite AlN under high temperature and high pressure have been calculated by using the quasi-harmonic Debye model. The calculated lattice constants, bulk modulus and elastic constants are in excellent agreement with the experimental values. From our calculated results, the band gap of wurtzite AlN with pressure becomes larger; At each pressure, C11 is bigger than C33, indicating wurtzite AlN in x, y direction is harder than that in the direction z; Wurtzite AlN compression behavior of anisotropic with pressure increases; The heat capacity with pressure decreases, and under high temperature and high pressure

     

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