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

doi:10.1088/1674-1056/aba2dd

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.

Keywords: molecular dynamics AEAM potential core-shell structure sintering nanoparticles

Received: 08 May 2020
Revised: 01 July 2020
Accepted manuscript online: 06 July 2020

Fund: 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).

Corresponding Authors: ^†Corresponding author. E-mail: dengyonghe1@163.com

Cite this article:

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 2020 Chin. Phys. B 29 116601

Fig. 1.

Initial configuration of different particles. (a) M₁₄₇Al₁₄₇ nanoparticles; (b) M₃₀₉Al₃₀₉ nanoparticles; (c) M₅₆₁Al₅₆₁ nanoparticles. M (M = Mg, Ni, and Fe) and Al atoms are shown as orange and gray spheres, respectively.

Table 1.

The heats of formation (ΔH) for M₃Al, MAl, and MAl₃ (M = Ni, Fe, and Mg).

Table 2.

The surface energy (E_surf) and atomic radius (r_atom) for Ni, Fe, Mg, and Al with different structures and surfaces, the first principle (FP) calculations^[38] as well as available theory value^[7] (EMP) are also listed.

Fig. 2.

The evolution of the potential energy (PE) per atom with temperature for pure Ni (a), Mg (b), Fe (c), and Al (d) nanoparticles with ICO configuration.

Table 3.

Melting point for single Ni, Fe, Mg, and Al nanoparticle with sizes (N = 147, 309, and 561).

Fig. 3.

The temperature evolution of the Fe₃₀₉Al₃₀₉, Mg₃₀₉Al₃₀₉, and Ni₅₆₁Al₅₆₁ nanoparticles with relation time at different initial temperatures.

Fig. 4.

Heats of formation for resulting MAl (M = Ni, Fe, and Mg) nanoparticles with the size of the atom.

Fig. 5.

Final configurations of M₃₀₉Al₃₀₉ (M = Fe and Mg) nanoparticles after sintering for three different initial temperatures. (a) Fe₃₀₉Al₃₀₉; (b) Mg₃₀₉Al₃₀₉. The orange and gray balls represent M (M = Fe and Mg) and Al atoms, respectively.

Fig. 6.

The evolution of Ni₅₆₁Al₅₆₁ nanoparticle at T_init = 100 K. (a) Collision point; (b) diffusion stage; (c) final configuration. The orange and gray balls represent Ni and Al atoms, respectively.

Fig. 7.

Time evolution with the surface atomic number N_surf in MAl (M = Fe and Mg) nanoparticles for the various initial temperatures. (a) Fe₃₀₉Al₃₀₉, (b)Mg₃₀₉Al₃₀₉, (c) Ni₅₆₁Al₅₆₁.

Fig. 8.

The evolution trend of ${N}_{{\rm{A}}}^{{\rm{B}}}$ of MAl (M = Ni, Fe, and Mg) nanoparticles with time for different initial temperatures during the sintering. (a) Fe₃₀₉Al₃₀₉; (b) Mg₃₀₉Al₃₀₉; (c) Ni₅₆₁Al₅₆₁.

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

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