合金元素对bcc-Cu/NiAl共析出影响的第一性原理研究

doi:10.11896/cldb.22070183

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Abstract Co-precipitation of bcc-Cu and NiAl is an effective strengthening method commonly used for high strength steel. To investigate thoroughly the effects of different alloying elements on the co-precipitation of bcc-Cu/NiAl, the interfacial properties of element X (X= Cr, Co, Mo, W, V, Mn)-doped bcc-Cu(001)/NiAl(001) interfaces were studied based on first principles. The analysis of interfacial adhesion work, interfacial energy and electronic properties could clarify the significance of interfacial alloying. The calculated results show that when the Al-terminal bcc-Cu/NiAl interface dopes with Cr, Mo, W, V, Mn, the adhesion work increases, the interfacial energy decreases, promoting co-precipitation of bcc-Cu/NiAl, but the effects are more stronger when Al replaced by Mo, W or V. The interfacial stability of Ni-terminal interface is lower than that of Al-terminal interface. The electron structure analysis shows that Cr, Co, Mo, W, V, Mn have obvious hybridization of electron orbitals with Cu atoms at the interface and significantly strengthen the interatomic interaction when Al-terminal bcc-Cu/NiAl interface is doped. When Ni-terminal interface is doping, the hybridization degree is weak. After Mo, W and V doping the interface, the charge density at the interface increases, and stronger non-polar covalent bonds are formed between Cu atoms and alloying atoms.

Key words： first-principles bcc-Cu/NiAl co-precipitates interfacial energy partial density of states

Published: 10 May 2024 Online: 2024-05-13

CLC number:

TG142.1

Fund:Natural Science Foundation of Anhui Province (2108085QE214), the Open Fund of Anhui Provincial Key Laboratory of Metallurgical Engineering & Resources Recycling (SKF19-02) and Key Laboratory of Metallurgical Emission Reduction & Resources Recycling (Anhui University of Technology), Ministry of Education (JKF20-07).

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	Articles by authors
	WU Di
	LIN Fangmin
	ZHANG Honglong
	SONG Meng
	YANG Yong
	YIN Zhaoliang
	ZHANG Xiaofeng

Cite this article:

WU Di,LIN Fangmin,ZHANG Honglong, et al. First-principles Study on Effect of Alloying Elements on Co-precipitation of bcc-Cu/NiAl[J]. Materials Reports, 2024, 38(9): 22070183-6.

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http://www.mater-rep.com/EN/10.11896/cldb.22070183 OR http://www.mater-rep.com/EN/Y2024/V38/I9/22070183

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