铜掺杂对γ'相影响的第一性原理研究

doi:10.11896/cldb.18080018

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Abstract Experiments show that the addition of trace amounts of Cu have a great influence on the microstructure of Inconel 718 alloy, however the inf-luence mechanism of Cu on the γ' phase (Ni₃Al) of Inconel 718 alloy is still unclear. In this work, the effects of Cu on the geometry and electronic structure of γ' phase (Ni₃Al) were investigated based on the first-principles pseudo-potential plane wave method on the atomic scale. The total energy, formation enthalpy and cohesive energy were calculated. The density of the states and electon density difference were studied on the stability of different phases. The calculation results show that Cu has a tendency to occupy the position of Al atoms after Cu-doped Ni₃Al system. The addition of Cu changes the lattice constant of the system; the 3d electrons of Cu have weak orbital hybridization with the surrounding Ni 3d electrons and Al 3p electrons; Cu-doped causes the covalent bond weakened between the Ni and the Al in the system. Therefore, the stability of γ' phase (Ni₃Al) is reduced with Cu-doped.

Key words： first-principles γ' phase doping of Cu electronic structure

Published: 31 July 2019

CLC number:

TG 146.1

About author:: Yamin Liobtained her B.E. degree from Lanzhou University of Technology and served in School of Mate-rials of Science and Engineering, Lanzhou University of Technology till now. She is currently an associate professor and postgraduate tutor. She has published more than 30 journal papers as the first author. Her team’s research interests are superalloy,stainless steel and surface engineering and so on.

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	LI Yamin
	JIANG Lu
	ZHAO Wang
	CHEN Yinping

Cite this article:

LI Yamin,JIANG Lu,ZHAO Wang, et al. First-principle Study of the Effects of Cu Doped on γ' Phase[J]. Materials Reports, 2019, 33(18): 3085-3088.

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http://www.mater-rep.com/EN/10.11896/cldb.18080018 OR http://www.mater-rep.com/EN/Y2019/V33/I18/3085

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