The structural and temperature reliance manner of the thermodynamic parameters of Ni–Al intermetallic compounds with different pressures is comprehensively studied by executing first-principles calculation using the density functional theory (DFT). The calculated optimized volume and bulk modulus are in good agreement with the experimental and theoretical results at zero pressure. Quasi-harmonic Debye model is adopted to find out the bulk modulus, volumetric thermal expansion coefficient, Debye temperature, Gibbs free energy and enthalpy of Ni–Al intermetallic compounds in different pressure ranges from 0 MPa to 600 MPa and temperature ranges from 0 K to 1200 K. Additionally, special attention is paid to calculate the mutual relationships between the thermodynamic parameters with different pressures and temperatures.

中文翻译：

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Ni-Al金属间化合物在不同压力和温度下的第一性原理结构和热力学参数

利用密度泛函理论（DFT）进行第一性原理计算，综合研究了不同压力下Ni-Al金属间化合物热力学参数的结构和温度依赖方式。计算得到的优化体积和体积模量与零压力下的实验和理论结果非常吻合。采用准谐波德拜模型计算了Ni-Al金属间化合物在0 MPa～600 MPa和0 K～0 K温度范围内的体积模量、体积热膨胀系数、德拜温度、吉布斯自由能和焓。 1200 K。此外，还特别注意计算不同压力和温度下热力学参数之间的相互关系。