牛晓峰,黄志伟,阎佩雯,王宝健,宋振亮,王晨晨.Firstprinciples study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy[J].稀有金属材料与工程,2018,47(12):3651~3658.[NIU Xiaofeng,HUANG Zhiwei,YAN Peiwen,WANG Baojian,Song Zhenliang,WANG Chenchen.Firstprinciples study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy[J].Rare Metal Materials and Engineering,2018,47(12):3651~3658.] 
Firstprinciples study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy 
投稿时间：20170606 修订日期：20171005 
中文关键词: Nibased alloys Electronic structure Elastic properties Thermodynamics properties Firstprinciples 
基金项目:国家自然科学基金项目（面上项目，重点项目，重大项目） 
中文摘要: 
The influence of temperature and pressure on the electronic, elastic, structural, and thermodynamic properties of Ni3Al alloy was investigated by performing a firstprinciples study. The calculated elastic constants, equilibrium lattice constants, and elastic modulus agree well with the recorded theoretical and experimental data. The calculated elastic constants indicate that C11 is more sensitive than C12 and C44 to pressure. The Young’s modulus, bulk modulus, and shear modulus increase with an increase in pressure. The ratio of bulk to shear modulus (B/G) and anisotropy factor A were also analyzed. The Debye temperature was obtained by calculating the elastic constants, and it changed with the change in the pressure. The thermal expansion coefficient, normalized volume, heat capacity, bulk modulus, and Debye temperature Θ were determined and analyzed by using the quasiharmonic Debye model at pressures of 0–60 GPa and temperatures of 0–1600 K. Finally, the density of states and Mulliken population were investigated and the effect of pressure on these was analyzed. 
Firstprinciples study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy 
英文关键词:Nibased alloys Electronic structure Elastic properties Thermodynamics properties Firstprinciples 
英文摘要: 
The influence of temperature and pressure on the electronic, elastic, structural, and thermodynamic properties of Ni3Al alloy was investigated by performing a firstprinciples study. The calculated elastic constants, equilibrium lattice constants, and elastic modulus agree well with the recorded theoretical and experimental data. The calculated elastic constants indicate that C11 is more sensitive than C12 and C44 to pressure. The Young’s modulus, bulk modulus, and shear modulus increase with an increase in pressure. The ratio of bulk to shear modulus (B/G) and anisotropy factor A were also analyzed. The Debye temperature was obtained by calculating the elastic constants, and it changed with the change in the pressure. The thermal expansion coefficient, normalized volume, heat capacity, bulk modulus, and Debye temperature Θ were determined and analyzed by using the quasiharmonic Debye model at pressures of 0–60 GPa and temperatures of 0–1600 K. Finally, the density of states and Mulliken population were investigated and the effect of pressure on these was analyzed. 

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