Primary radiation damage in tungsten-based high-entropy alloy: Interatomic potential and collision cascade simulations

YC Chen and XC Liao and RY Qiu and LX Liu and WY Hu and HQ Deng, JOURNAL OF NUCLEAR MATERIALS, 585, 154646 (2023).

DOI: 10.1016/j.jnucmat.2023.154646

Tungsten (W)-based high-entropy alloys (HEAs) have shown promising properties as nuclear fusion materials. Characterizing the primary damage is a critical step in describing and revealing the irradiation- induced damage and radiation resistance mechanism. However, there are a limited number of studies on collision cascades and primary radiation damage in W-based HEAs, owing to the large amount of calculations involved and a lack of appropriate interatomic interaction potentials. In this work, we developed a semi-empirical interatomic potential for W-Ta-Cr-V. By using the developed potential, molecular dynamics simulations of collision cascades in Wbased HEAs were performed to assess the primary damage due to irradiation. Based on experimental samples, we reported defect production in W38Ta36Cr15V11 and compared it to pure W for primary knock-on atom with energies ranging from 1 keV to 100 keV. Our findings showed that the number of FPs at the thermal spike and the number of surviving FPs at the end of the cascade in W38Ta36Cr15V11 are more than those in pure W, mainly due to the lower threshold displacement energy, melting temperature, and formation energy of point defects. Collision cascades in the W38Ta36Cr15V11 are less likely to result in the formation of dislocation loops compared to pure W. After collision cascade, in W38Ta36Cr15V11, the concentrations of Cr and V atoms in defects is significantly higher than their corresponding concentrations in the system, showing an aggregation tendency. The current collision cascade results provide insights into the primary damage of W-based HEA system under irradiation and should provide reliable guidance for describing the primary damage source terms needed in the kinetic models used to simulate radiation-induced microstructural evolution.

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