Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study,International Journal of Quantum Chemistry

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Structural, mechanical, electronic, and thermodynamic properties of pure tungsten metal under different pressures: A first‐principles study
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-04-02 , DOI: 10.1002/qua.26231
Diyou Jiang ₁ , Shuying Zhong ₂ , Wenbo Xiao ₁ , Desheng Liu ₃ , Musheng Wu ₂ , Sanqiu Liu ₄

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The structural, mechanical, electronic, and thermodynamic properties of pure W metal under different pressures have been investigated using the first‐principles method. Our calculated structural parameters are in good agreement with experimental and previous theoretical results. The obtained elastic constants show that pure W metal is mechanically stable. Elastic properties such as the bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), Cauchy pressure (C′), and anisotropy coefficients (A) are calculated by the Voigt‐Reuss‐Hill method. The results show that the pressure can improve the strength of pure tungsten and has little effect on the ductility. In addition, the total density of states as a function of pressure is analyzed. Thermodynamic properties such as the Debye temperature, phonon dispersion spectrum, free energy, entropy, enthalpy, and heat capacity are also discussed.

中文翻译：

纯钨金属在不同压力下的结构，机械，电子和热力学性质：第一性原理研究

使用第一原理方法研究了纯钨金属在不同压力下的结构，机械，电子和热力学性质。我们计算的结构参数与实验和先前的理论结果非常吻合。所获得的弹性常数表明纯W金属是机械稳定的。弹性特性，例如体积模量（B），剪切模量（G），杨氏模量（E），泊松比（ν），柯西压力（C'），并通过Voigt-Reuss-Hill方法计算各向异性系数（A）。结果表明，压力可以提高纯钨的强度，而对延展性的影响很小。此外，分析了状态总密度与压力的关系。还讨论了热力学性质，例如德拜温度，声子弥散谱，自由能，熵，焓和热容。

更新日期：2020-04-02

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