First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy
LI Yamin, ZHANG Yaoyao, ZHOU Shengrui, LIU Hongjun
State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals Co-supported by Ministry and Province, Lanzhou University of Technology, Lanzhou 730050, China
Abstract: Effects of Al and Fe doping on the elastic and electrical properties of Cr20Ni80 electrothermal alloy were investigated by first principles and experiments. The Cr20Ni80 supercell model was constructed, and the occupation of Al and Fe in the supercell was determined, while the accuracy of the model was verified. The formation heat, binding energy and band structure of the system before and after doping were calculated. And the influence trend of Al and Fe doping on the properties of the alloy was predicted. The tensile test, X-ray diffraction and resistivity test were used to verify the model. The results show that the doping of Al and Fe does not change the phase of the alloy, but leads to lattice distortion. The redistribution of electron cloud between atoms reduces the strength of the alloy, but improves the plasticity; the doping narrows the energy range of the conduction band and increases the resistance of the alloy. The experimental results are consistent with the predicted results of first principles calculation.
李亚敏, 张瑶瑶, 周生睿, 刘洪军. Al和Fe对Cr20Ni80电热合金性能影响的第一性原理研究[J]. 材料导报, 2022, 36(11): 20120148-6.
LI Yamin, ZHANG Yaoyao, ZHOU Shengrui, LIU Hongjun. First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy. Materials Reports, 2022, 36(11): 20120148-6.
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