Al和Fe对Cr20Ni80电热合金性能影响的第一性原理研究

doi:10.11896/cldb.20120148

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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.

Key words： Cr20Ni80 electrothermal alloy Al and Fe doping first principles elastic property electrical property

Published: Online: 2022-06-09

CLC number:

TG146.1

Fund:Open Fund Project of State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals Co-supported by Ministry and Province (SKLAB02019014).

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	LI Yamin
	ZHANG Yaoyao
	ZHOU Shengrui
	LIU Hongjun

Cite this article:

LI Yamin,ZHANG Yaoyao,ZHOU Shengrui, et al. First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy[J]. Materials Reports, 2022, 36(11): 20120148-6.

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http://www.mater-rep.com/EN/10.11896/cldb.20120148 OR http://www.mater-rep.com/EN/Y2022/V36/I11/20120148

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