Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation

doi:10.1088/1674-1056/aba2dd

中国物理B ›› 2020, Vol. 29 ›› Issue (11): 116601-.doi: 10.1088/1674-1056/aba2dd

Yuwen Zhang(张宇文)¹, Yonghe Deng(邓永和)²^,†(), Qingfeng Zeng(曾庆丰)³, Dadong Wen(文大东)², Heping Zhao(赵鹤平)¹, Ming Gao(高明)¹, Xiongying Dai(戴雄英)², Anru Wu(吴安如)⁴

收稿日期:2020-05-08 修回日期:2020-07-01 接受日期:2020-07-06 出版日期:2020-11-05 发布日期:2020-11-03

Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation

Yuwen Zhang(张宇文)¹, Yonghe Deng(邓永和)^{2, †}, Qingfeng Zeng(曾庆丰)³, Dadong Wen(文大东)², Heping Zhao(赵鹤平)¹, Ming Gao(高明)¹, Xiongying Dai(戴雄英)², and Anru Wu(吴安如)⁴$

1 College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou 416000, China
2 School of Computational Science and Electronics, Hunan Institute of Engineering, Xiangtan 411104, China
3 School of Physics, Guizhou University, Guiyang 550025, China
4 Hunan Provincial Key Laboratory of Vehicle Power and Transmission Systems, Hunan Institute of Engineering, Xiangtan 411104, China

Received:2020-05-08 Revised:2020-07-01 Accepted:2020-07-06 Online:2020-11-05 Published:2020-11-03
Contact: ^†Corresponding author. E-mail: dengyonghe1@163.com
Supported by:
the National Natural Science Foundation of China (Grant Nos. 11572124 and 51871096) and the Natural Science Foundation of Hunan Province of China (Grant Nos. 2018JJ4044 and 2018JJ3100).

摘要/Abstract

Abstract:

The sintering–alloying processes of nickel (Ni), iron (Fe), and magnesium (Mg) with aluminum (Al) nanoparticles were studied by molecular dynamics simulation with the analytic embedded-atom model (AEAM) potential. Potential energy, mean heterogeneous coordination number ${N}_{{\rm{A}}}^{{\rm{B}}}$, and surface atomic number N_surf–A were used to monitor the sintering–reaction processes. The effects of surface segregation, heat of formation, and melting point on the sintering–alloying processes were discussed. Results revealed that sintering proceeded in two stages. First, atoms with low surface energy diffused onto the surface of atoms with high surface energy; second, metal atoms diffused with one another with increased system temperature to a threshold value. Under the same initial conditions, the sintering reaction rate of the three systems increased in the order MgAl < FeAl < NiAl. Depending on the initial reaction temperature, the final core–shell (FeAl and MgAl) and alloyed (NiAl and FeAl) nanoconfigurations can be observed.

Key words: molecular dynamics, AEAM potential, core-shell structure, sintering, nanoparticles

Yuwen Zhang(张宇文), Yonghe Deng(邓永和), Qingfeng Zeng(曾庆丰), Dadong Wen(文大东), Heping Zhao(赵鹤平), Ming Gao(高明), Xiongying Dai(戴雄英), Anru Wu(吴安如). [J]. 中国物理B, 2020, 29(11): 116601-.

Yuwen Zhang(张宇文), Yonghe Deng(邓永和), Qingfeng Zeng(曾庆丰), Dadong Wen(文大东), Heping Zhao(赵鹤平), Ming Gao(高明), Xiongying Dai(戴雄英), and Anru Wu(吴安如)$. Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation[J]. Chin. Phys. B, 2020, 29(11): 116601-.

图/表 11

参考文献 54

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Material	Structure	ΔH/(eV/atom)
Material	Structure	Present	The first principles calculations
MgAl	B2	–0.024	0.051^[23]
MgAl₃	L12	–0.031	–0.015^[23]
Mg₃Al	L12	–0.007	–0.005^[23]
NiAl	B2	–0.66	–0.67^[31]
NiAl₃	L12	–0.27
Ni₃Al	L12	–0.52	–0.44^[31]
FeAl	B2	–0.27	–0.28^[23]
FeAl₃	L12	–0.045	–0.11^[23]
Fe₃Al	L12	–0.17	–0.19^[23]

Material	Structure	E_surf/(mJ/m²)			r_atom/nm
Material	Structure	Surface	Present	FP	EMP
Ni	FCC	(111)	1749	2011	0.1243
		(110)	1935	2368
		(100)	1793	2426
Fe	BCC	(111)	1510	2733	0.1124
		(110)	1230	2430
		(100)	1356	2222
Mg	HCP	(0001)	301	792	0.1590
Al	FCC	(111)	713	939	0.1426
		(100)	747	1081
		(110)	809	1090

Sintering reaction and microstructure of MAl (M = Ni, Fe, and Mg) nanoparticles through molecular dynamics simulation

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Material	Melting point/K
Material	N = 147	N = 309	N = 561
Ni	950	1100	1180
Fe	1090	1190	1290
Al	570	660	710
Mg	540	600	650