Open AccessAtomic diffusion behavior and diffusion mechanism in Fe–Cu bimetal casting process studied by molecular dynamics simulation and experiment
Author(s) -
Guowei Zhang,
Yuanyuan Kang,
Mingjie Wang,
Hong Xu,
Honglin Jia
Publication year - 2020
Publication title -
materials research express
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.383
H-Index - 35
ISSN - 2053-1591
DOI - 10.1088/2053-1591/abb90f
Subject(s) - bimetal , diffusion , molecular dynamics , materials science , casting , cluster (spacecraft) , chemical physics , diffusion process , atomic diffusion , mechanism (biology) , chemistry , thermodynamics , metallurgy , crystallography , computational chemistry , innovation diffusion , physics , knowledge management , computer science , programming language , quantum mechanics
A molecular dynamics (MD) method with an embedded atomic method (EAM) was proposed to study the atomic diffusion behavior and diffusion mechanism in the Fe–Cu bimetal casting process. The results indicated that the diffusion coefficient of the Cu atoms was larger than that of the Fe atoms at the same temperature, but the Fe atoms predominantly diffused into the Cu side in the process of diffusion bonding. Moreover, the relationship between diffusion distance and temperature was predicted by the established model, and the optimal temperature for interface diffusion bonding of Fe–Cu bimetal ranged from 1473K to 1753 K. The diffusion behavior was mainly due to vacancies, which played a key role in the formation of the Cu cluster, and the accumulation of Cu atoms decreased the system energy. Finally, FeAcknowledgmentsCu bimetal casting was prepared to validate the simulated results of the diffusion behavior and diffusion distance, and the simulated results were consistent with the experimental ones.