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Article

Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe

1
Department College of Metallurgy and Energy, North China University of Science and Technology, Tangshan 063210, China
2
Department Collaborative Innovation Center of Steel Technology, University of Science and Technology Beijing, Beijing 100089, China
*
Author to whom correspondence should be addressed.
Academic Editor: Franz Saija
Materials 2021, 14(17), 5029; https://doi.org/10.3390/ma14175029
Received: 11 August 2021 / Revised: 28 August 2021 / Accepted: 31 August 2021 / Published: 2 September 2021
The molecular dynamics (MD) simulation method was used to explore the impact of vacancy concentration (0 at%, 0.1 at% and 0.2 at%) on the diffusion and precipitation rate of Cu atoms in the Fe-3.5Cu alloy and the growth of Cu precipitation during the aging process of the alloy. The mechanism of the influence of Cu precipitation relative to the tensile properties of Fe-3.5Cu alloy was investigated. The results showed that the presence of vacancies will promote the diffusion and precipitation of Cu atoms in the Fe-3.5Cu alloy, but the diffusion and precipitation rate of Cu atoms does not always increase with the increase in vacancies. In the alloy containing 0.2 at% vacancies, the diffusion and precipitation rate of Cu atoms is lower than that in the alloy containing 0.1 at% vacancies. During the aging process, when the alloy contains no vacancies, no Cu precipitates will be produced. In the alloy containing 0.1 at% vacancies, the size of the Cu precipitates produced is larger than the size of the Cu precipitates produced in the alloy containing 0.2 at% vacancies, but the number of precipitates is less than that in the alloy with 0.2 at% vacancies. During the tensile process, the Cu precipitates will promote early occurrence of phase transition of the internal crystal structure in the Fe-3.5Cu alloy system, and lead to the generation of vacancy defects in the system, thus weakening the yield strength and strain hardening strength of the alloy. View Full-Text
Keywords: molecular dynamics; Cu cluster; structural phase transition; vacancy element molecular dynamics; Cu cluster; structural phase transition; vacancy element
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MDPI and ACS Style

Zhang, H.; Chen, Y.; Wang, X.; Li, H.; Li, Y. Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe. Materials 2021, 14, 5029. https://doi.org/10.3390/ma14175029

AMA Style

Zhang H, Chen Y, Wang X, Li H, Li Y. Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe. Materials. 2021; 14(17):5029. https://doi.org/10.3390/ma14175029

Chicago/Turabian Style

Zhang, Haichao, Yinli Chen, Xufeng Wang, Huirong Li, and Yungang Li. 2021. "Molecular Dynamics Research on the Impact of Vacancies on Cu Precipitation in BCC-Fe" Materials 14, no. 17: 5029. https://doi.org/10.3390/ma14175029

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