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中国物理学会期刊

铜钨合金高温高压性质的第一性原理研究

CSTR: 32037.14.aps.63.206501

Properties of Cu1-xWx alloys at high pressure and high temperature from first-principles calculations

CSTR: 32037.14.aps.63.206501
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  • 采用基于密度泛函理论的第一性原理方法,研究了三种不同比例铜钨合金(Cu3W,CuW,CuW3)的基态及高温、高压下的电子结构、弹性性质和热力学性质.弹性常数计算结果表明Cu3W 为结构不稳定相,CuW和CuW3为结构稳定相,与声子色散曲线得到的结论一致.通过对态密度的分析,发现随压强的增大,金属键键能增大,并且态密度有向深能级移动的趋势.通过准简谐德拜模型和准简谐近似模型分别计算、分析和对比了三种铜钨合金在不同温度和压强下的体弹模量、热膨胀系数、德拜温度和比热容.

     

    The electronic structures, elastic properties and thermodynamic properties of three different proportions of copper tungsten alloys (Cu3W, CuW, CuW3) at ground state, high temperature and high pressure are investigated by using the combined method of the first-principles calculation method based on density function theory. The calculated elastic constants indicate that Cu3W has an unstable structure and the CuW and CuW3 have the stable structures, which are in agreement with the phonon spectrum result. The metallic bond increases and the curve of the density of states moves toward the deep level with the increase of pressure. The quasi harmonic Debye model and the quasi harmonic approximation model are employed to calculate the bulk moduli, thermal expansion coefficients, Debye temperatures and specific heats of the Cu1-xWx alloys at different temperatures and different pressures.

     

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