@Article{icces.2023.09986,
AUTHOR = {Xin Wang, H. Fan},
TITLE = {Molecular Dynamics Simulations of Displacement Cascade near  Precipitate in Zirconium Alloys},
JOURNAL = {The International Conference on Computational \& Experimental Engineering and Sciences},
VOLUME = {25},
YEAR = {2023},
NUMBER = {2},
PAGES = {1--1},
URL = {http://www.techscience.com/icces/v25n2/53836},
ISSN = {1933-2815},
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.},
DOI = {10.32604/icces.2023.09986}
}