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First-principles study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy
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1.太原理工大學(xué);2.中國兵器工業(yè)第五九研究所;3.太原理工大學(xué) 校醫(yī)院

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國家自然科學(xué)基金項(xiàng)目（面上項(xiàng)目，重點(diǎn)項(xiàng)目，重大項(xiàng)目）


First-principles study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy
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1.College of Materials Science and Engineering,Taiyuan University of Technology;2.Southwest Technique and Engineering Institute;3.Taiyuan University of Technology Hospital,Taiyuan University of Technology

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    摘要:

    The influence of temperature and pressure on the electronic, elastic, structural, and thermodynamic properties of Ni3Al alloy was investigated by performing a first-principles 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 quasi-harmonic 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.

    Abstract:

    The influence of temperature and pressure on the electronic, elastic, structural, and thermodynamic properties of Ni3Al alloy was investigated by performing a first-principles 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 quasi-harmonic 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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牛曉峰,黃志偉,閻佩雯,王寶健,宋振亮,王晨晨. First-principles study on effect of pressure and temperature on structural, elastic, thermodynamic, and electronic properties of Ni3Al alloy[J].稀有金屬材料與工程,2018,47(12):3651~3658.[NIU Xiao-feng, HUANG Zhi-wei, YAN Pei-wen, WANG Bao-jian, Song Zhen-liang, WANG Chen-chen. First-principles 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.]
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  • 收稿日期:2017-06-06
  • 最后修改日期:2017-10-05
  • 錄用日期:2017-10-12
  • 在線發(fā)布日期: 2019-01-04
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