First-principles Study on Effect of Pressure and Temperature on Mechanical, Thermodynamic Properties, and Electronic Structure of Ni3Al Alloy

IF 0.6 4区 材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY 稀有金属材料与工程 Pub Date : 2018-12-01 DOI:10.1016/S1875-5372(19)30013-X
Niu Xiaofeng , Huang Zhiwei , Yan Peiwen , Wang Baojian , Song Zhenliang , Wang Chenchen , Zhao Jingyu , Bo Yanqiang
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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 the increase of 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 changes with the change in the pressure. The thermal expansion coefficient, normalized volume, heat capacity, bulk modulus, and Debye temperature ΘD were determined and analyzed 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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压力和温度对Ni3Al合金力学、热力学和电子结构影响的第一性原理研究
采用第一性原理研究了温度和压力对Ni3Al合金电子、弹性、结构和热力学性能的影响。计算得到的弹性常数、平衡晶格常数和弹性模量与理论和实验数据吻合较好。计算的弹性常数表明,C11比C12和C44对压力更敏感。杨氏模量、体积模量和剪切模量随压力的增大而增大。分析了材料的体积剪切模量比(B/G)和各向异性因子A。通过计算弹性常数得到德拜温度,该温度随压力的变化而变化。在压力为0 ~ 60 GPa、温度为0 ~ 1600 K的准谐波Debye模型下,对热膨胀系数、归一化体积、热容、体积模量和Debye温度ΘD进行了测定和分析。最后,研究了状态密度和Mulliken种群密度,并分析了压力对它们的影响。
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来源期刊
稀有金属材料与工程
稀有金属材料与工程 工程技术-材料科学:综合
CiteScore
1.30
自引率
57.10%
发文量
17973
审稿时长
4.2 months
期刊介绍:
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