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Molecular Dynamics Simulations of Displacement Cascade near Precipitate in Zirconium Alloys
Xin Wang1,*, H. Fan1
1 Department of Mechanics, Sichuan University, Chengdu, 610065, China
* Corresponding Author: Xin Wang. Email:
The International Conference on Computational & Experimental Engineering and Sciences 2023, 25(2), 1-1. https://doi.org/10.32604/icces.2023.09986
Abstract
Precipitates play an important role in the evolution of irradiation-induced defects and mechanical property
of irradiated metals. In this work, the effects of a Zr2Cu precipitate on the production and subsequent
evolution of cascade-induced point defects (vacancies and interstitials) in ZrCu alloy were investigated by
molecular dynamics simulations at room temperature. The simulation results show that the precipitate
increases the number of residual point defects at the end of cascade. However, most of the residual defects
reside in the precipitate and near precipitate boundary. In the matrix, more interstitials survive than
vacancies. In addition, a defect-free region is seen in matrix and near precipitate boundary, indicating that
the precipitate boundary traps vacancies/interstitials in matrix and retains them in the precipitate. To
explain these observations, the formation energy and migration energy of point defects are calculated. The
formation energies of both vacancy and interstitial decrease as they are moving to the precipitate boundary
from matrix and precipitate, indicating that they can be absorbed by precipitate boundary and result in the
defect-free region. However, the migration barrier of vacancy is lower than that of interstitial. Therefore,
more vacancies in matrix are absorbed. The current work provides new insights into understanding the
irradiation effects in zirconium alloys.
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Cite This Article
APA Style
Wang, X., Fan, H. (2023). Molecular dynamics simulations of displacement cascade near precipitate in zirconium alloys. The International Conference on Computational & Experimental Engineering and Sciences, 25(2), 1-1. https://doi.org/10.32604/icces.2023.09986
Vancouver Style
Wang X, Fan H. Molecular dynamics simulations of displacement cascade near precipitate in zirconium alloys. Int Conf Comput Exp Eng Sciences . 2023;25(2):1-1 https://doi.org/10.32604/icces.2023.09986
IEEE Style
X. Wang and H. Fan, "Molecular Dynamics Simulations of Displacement Cascade near Precipitate in Zirconium Alloys," Int. Conf. Comput. Exp. Eng. Sciences , vol. 25, no. 2, pp. 1-1. 2023. https://doi.org/10.32604/icces.2023.09986