First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy

doi:10.11896/cldb.20120148

	First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy
	Li, Yamin; Zhang, Yaoyao; Zhou, Shengrui; Liu, Hongjun
	2022-06-10
发表期刊	Cailiao Daobao/Materials Reports
ISSN	1005-023X
卷号	36 期号:11
摘要	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. © 2022, Materials Review Magazine. All right reserved.
关键词	Aluminum Binary alloys Binding energy Calculations Chromium alloys Iron alloys Al-doping Cr20ni80 electrothermal alloy Elastic properties Fe doping First principles First-principle study Formation heat Property Super cell Supercell model
DOI	10.11896/cldb.20120148
收录类别	EI
语种	中文
出版者	Cailiao Daobaoshe/ Materials Review
EI入藏号	20222412233392
EI主题词	Tensile testing
EI分类号	541.1 Aluminum ; 543.1 Chromium and Alloys ; 545.2 Iron Alloys ; 801.4 Physical Chemistry ; 921 Mathematics
引用统计	无
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/159082
专题	材料科学与工程学院国际教育学院
作者单位	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
第一作者单位	兰州理工大学
第一作者的第一单位	兰州理工大学
推荐引用方式 GB/T 7714	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]. Cailiao Daobao/Materials Reports,2022,36(11).
APA	Li, Yamin,Zhang, Yaoyao,Zhou, Shengrui,&Liu, Hongjun.(2022).First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy.Cailiao Daobao/Materials Reports,36(11).
MLA	Li, Yamin,et al."First Principle Study on Effects of Al and Fe Doping on Properties of Cr20Ni80 Electrothermal Alloy".Cailiao Daobao/Materials Reports 36.11(2022).