中国有色金属学报(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 35 No. 1 January 2025 |
（1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China;
2. College of Mechanical Engineering, Hunan Institute of Science and Technology, Yueyang 414006, China;
3. National Key Laboratory of Science and Technology on High-strength Structural Materials, Central South University, Changsha 410083, China）
Abstract:This study aims to clarify the mechanisms for the grain boundary (GB) segregation through investigating the absorption of excess solute atoms at GBs in Al-Cu alloys by using the hybrid molecular dynamics/Monte Carlo simulations. Two segregation mechanisms, substitutional and interstitial mechanisms, are observed. The intergranular defects, including dislocations, steps and vacancies, and the intervals in structural units are conductive to the prevalence of interstitial mechanism. And substitutional mechanism is favored by the highly ordered twin GBs. Furthermore, the two mechanisms affect the GB structure differently. It is quantified that interstitial mechanism is less destructive to GB structure than substitutional one, and often leads to a segregation level being up to about 6 times higher than the latter. These findings contribute to atomic scale insights into the microscopic mechanisms about how solute atoms are absorbed by GB structures, and clarify the correlation among intergranular structures, segregation mechanisms and kinetics.
Key words: grain boundaries segregation; Al-Cu alloy; intergranular structure; molecular dynamics simulation; Monte Carlo simulation
