The early stage of deposition process for Fe–Cu magnetic multilayer systems: molecular dynamics simulation

Abstract

The deposition behaviour for a Fe–Cu magnetic multilayer system in an early stage of the deposition process was investigated by molecular dynamics (MD) simulation. Specifically, the steering effect was quantitatively investigated through extensive measurements of the trajectory, deposition flux and force of atoms near the artificially structured Fe or Cu step positioned on the Cu(0 0 1) or Fe(0 0 1) surface. Near the step edges of the planar structure at a low incident energy of 0.1 eV, the steering effect for the case of Fe/Cu(0 0 1) was observed more significantly than for Cu/Fe(0 0 1). Additionally, the mechanism of down-diffusion from the step was discussed and the corresponding energetic was calculated using the molecular statics method.

Atomic-Scale Investigation on the Ti/Fe(001) Interface Structure: Molecular Dynamics Simulations and Ab initio Calculations

“…3, the local acceleration of Ti/Fe(001) ranged from 1.44 to 3.74 eV with the highest value on the hollow site (3.74 eV) and the lowest value on the on-top site of the Fe(001) substrate atom (1.44 eV). In our previous simulation work on the Ti/Al(001) system, 22) the local acceleration value of Ti on Al(001) surface was 2.54 eV in average, which is not sufficiently different not only from those of other TM thin film systems 5,6,21,22) but also that of Ti/ Fe(001) of this study, 2.59 eV. Instead, the energy barrier of Ti atom into Al(001) substrate was exclusively higher than other systems.…”

“…In previous studies, two kinetic factors, local acceleration and the incorporation energy barrier were introduced to quantitatively analyze the amount of interface intermixing in epitaxially grown metallic multilayers. 4,5,20,21) Local acceleration is the increased kinetic energy of the deposited adatoms due to the attractive forces between the adatoms and the substrate atoms. Previous study has suggested that the local acceleration values are the most decisive factor for the amount of intermixing in the TM deposition on thin films.…”

“…In this study, the energy barrier for the incorporation of the Ti adatoms was calculated using the molecular statics method, which has been adopted to successfully calculate the energy barriers in metallic thin film systems such as Co/Al(001), Fe/Cu(111). 5,21) The energy barrier was calculated by considering the relaxation of the substrate atoms during the Ti adatom penetration. In this case, the equilibrium was maintained locally during the penetration process of the deposited Ti adatoms.…”

Atomic-Scale Investigation of the Ti/Al(001) Interface: A Molecular Dynamics Simulation

“…[12][13][14] In this study, the energy barrier for the incorporation of the Ti adatoms into Al(001) substrate was calculated using the molecular statics method, which has been adopted to successfully calculate the energy barriers in metallic thin film systems such as Co/Al(001), Fe/ Cu(111). 4,15) The energy barrier was calculated considering the relaxation of the substrate atoms during the Ti adatom penetration. In this case, the equilibrium was maintained locally during the penetration process of the deposited atoms.…”

Atomic Research on the Diffusion Behavior, Mechanical Properties and Fracture Mechanism of Fe/Cu Solid–Liquid Interface

“…All MD simulations are calculated using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [26] with a time step of 1.0 fs. Additionally, an embedded atomic method (EAM) potential developed by Byeong-Joo Lee et al [27] was used for modeling the atomic interaction between FCC Fe atoms and FCC Cu atoms near the interface, which has been employed in exploring diffusion properties, mechanical properties [28], and magnetic properties [29][30][31] of the Fe-Cu alloys. An open visualization tool (OVITO) [32] was used to observe diffusion behavior and the deformation process.…”