Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

Xue-Qi Lv; Xiong-Ying Li

doi:10.1088/1361-6528/ac45c1

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

Nanotechnology. 2022 Jan 12;33(14). doi: 10.1088/1361-6528/ac45c1.

Authors

Xue-Qi Lv^{1

2}, Xiong-Ying Li³

Affiliations

¹ School of Materials Engineering, Shanghai University of Engineering Science, Shanghai 201620, People's Republic of China.
² Shanghai Collaborative Innovation Center of Laser Advanced Manufacturing Technology, Shanghai 201620, People's Republic of China.
³ Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials, Ministry of Education, Shandong University, Jinan 250061, People's Republic of China.

PMID: 34937008
DOI: 10.1088/1361-6528/ac45c1

Abstract

The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (Tm) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (vh) over the range ofvh ≤ 4.0 K ps^-1. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å atvh→0,if the interface is put atd = 0 and Mg (Al) is located at the left (right) side of the interface. TheTmof the Mg (Al) slab just near the interface (e.g.d=4.0Å) is predicted to be 926.8 K (926.6 K) atvh→0,with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

Keywords: Mg/Al interface; Mg–Al–Mg nanolayer; distance scale; heating rate; melting; slabs.