Molecular dynamics simulation of primary radiation damage in W-Ta alloys: Effect of tantalum

Qiu, Rongyang; Chen, Yangchun; Liu, Lixia; Liu, Zhixiao; Gao, Ning; Hu, Wangyu; Deng, Hui

doi:10.1016/j.jnucmat.2021.153162

Cited by 21 publications

(2 citation statements)

References 63 publications

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“…The entire process of defect evolution is provided in the supplementary material (figure 8-b-c-movie.mov). The whole process is consistent with the previous collision cascade results [75][76][77][78][79].…”

Section: Displacement Cascade Simulation For V-ti-ta-nb Heassupporting

confidence: 92%

“…A variable time step (10 −3 -10 −7 ps) was applied throughout the cascade, and the canonical (NVT) ensemble was applied to the outermost boundary of the box with a thickness of three lattice layers (six atomic layers), microcanonical (NVE) ensemble is applied to the inner atoms of the simulation box. More specific simulation methods can refer to previous work [74][75][76].…”

Section: Displacement Cascade Simulation For V-ti-ta-nb Heasmentioning

confidence: 99%

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Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Qiu¹,

Chen²,

Liao³

et al. 2022

J. Phys.: Condens. Matter

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High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centered cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted based on the defect properties obtained with the density functional theory (DFT) calculations. The new potential for Nb accurately reproduces the vacancy formation energy, vacancy migration energy and interstitial formation energy. The typical radiation defect properties predicted by the alloy potential were consistent with the DFT results, including the binding energies between substitutional solute atoms, the binding energy between substitutional atoms and vacancies, and the formation energy of interstitial solute atoms. In addition, the mixing enthalpies of the alloys were also consistent with the DFT results. The present potential can also describe reasonably the cascade collision process of quaternary V-Ti-Ta-Nb HEAs.

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