Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes

Wang, Xufeng and Gao, Xufeng and Jin, Yaxuan and Zhang, Zhenhao and Lai, Zhibo and Zhang, Hanyu and Li, Yungang (2024) Molecular Dynamics Simulation Research on Fe Atom Precipitation Behaviour of Cu-Fe Alloys during the Rapid Solidification Processes. Materials, 17 (3). p. 719. ISSN 1996-1944

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Abstract

To explore the crystalline arrangement of the alloy and the processes involving iron (Fe) precipitation, we employed molecular dynamics simulation with a cooling rate of 2 × 1010 for Cu100-XFeX (where X represents 1%, 3%, 5%, and 10%) alloy. The results reveal that when the Fe content was 1%, Fe atoms consistently remained uniformly distributed as the temperature of the alloy decreased. Further, there was no Fe atom aggregation phenomenon. The crystal structure was identified as an FCC-based Cu crystal, and Fe atoms existed in the matrix in solid solution form. When the Fe content was 3%, Fe atoms tended to aggregate with the decreasing temperature of the alloy. Moreover, the proportion of BCC crystal structure exhibited no obvious changes, and the crystal structure remained FCC-based Cu crystal. When the Fe content was between 5% and 10%, the Fe atoms exhibited obvious aggregation with the decreasing temperature of the alloy. At the same time, the aggregation phenomenon was found to be more significant with a higher Fe content. Fe atom precipitation behaviour can be delineated into three distinct stages. The initial stage involves the gradual accumulation of Fe clusters, characterised by a progressively stable cluster size. This phenomenon arises due to the interplay between atomic attraction and the thermal motion of Fe-Fe atoms. In the second stage, small Fe clusters undergo amalgamation and growth. This growth is facilitated by non-diffusive local structural rearrangements of atoms within the alloy. The third and final stage represents a phase of equilibrium where both the size and quantity of Fe clusters remain essentially constant following the crystallisation of the alloy.

Item Type: Article
Subjects: European Repository > Multidisciplinary
Depositing User: Managing Editor
Date Deposited: 05 Feb 2024 05:09
Last Modified: 05 Feb 2024 05:09
URI: http://go7publish.com/id/eprint/4113

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