空位浓度对Cr20Ni80合金电阻率的影响

    Effect of Vacancy Concentration on Resistivity of Cr20Ni80 Alloy

    • 摘要: Cr20Ni80电热合金在高温服役过程中易形成大量空位缺陷,进而影响其电阻率及服役性能。采用第一性原理计算和实验相结合的方法,系统研究了Ni空位、Cr空位及其浓度对Cr20Ni80合金电阻率的影响。基于近邻方法和能量最低原理构建含空位的Cr20Ni80合金超晶胞模型,计算了不同空位类型及浓度条件下体系的形成能、态密度和能带结构,并通过X射线衍射及电阻率测试对计算结果进行了验证。结果表明:空位的引入降低了体系的稳定性,且随着空位浓度增加,稳定性进一步降低;空位使导带能量范围减小,电子局域性增强,从而导致电阻率升高。相比Cr空位,Ni空位对电阻率的影响较弱;随着Ni空位浓度增加,电阻率持续升高,而Cr空位浓度增加时电阻率增幅趋缓。此外,随淬火温度升高,该合金中保留的过饱和空位浓度增加,导致电阻率进一步升高。实验结果与第一性原理计算结果具有良好一致性。

       

      Abstract: During high-temperature service, Cr20Ni80 electrothermal alloy tends to form a large number of vacancy defects, which affects its resistivity and service performance. The effects of Ni vacancies, Cr vacancies and their concentrations on the resistivity of Cr20Ni80 alloy were systematically investigated by combining first-principles calculations with experimental analysis. Based on the nearest-neighbor method and the minimum-energy principle, Cr20Ni80 alloy supercell models containing vacancies were constructed. The formation energy, density of states and band structure of the supercell systems with different vacancy types and concentrations were calculated. The influence of vacancy concentration on the electrical properties of Cr20Ni80 alloy was further verified by X-ray diffraction and resistivity measurements. The results show that the introduction of vacancies reduces the stability of the supercell system, and the stability further decreases with increasing of vacancy concentration. Vacancies narrow the energy range of the conduction band and enhance electron localization, which increases the resistivity of the alloy. Compared with Cr vacancies, Ni vacancies have a weaker effect on the resistivity of the alloy. With the increase of Ni vacancy concentration, the resistivity of the alloy increases continuously; however, as the Cr vacancy concentration increases, the increasing trend of resistivity gradually weakens. In addition, with the increase of quenching temperature, the concentration of supersaturated vacancies retained in the alloy after rapid cooling increases, leading to a further increase in resistivity. The experimental results exhibit good consistency with the first-principles calculation results.

       

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