Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: Y. Chen, Y.-H. Li, N. Gao, H.-B. Zhou, W. Hu, G.-H. Lu, F. Gao, and H. Deng (2018), "New interatomic potentials of W, Re and W-Re alloy for radiation defects", Journal of Nuclear Materials, 502, 141-153. DOI: 10.1016/j.jnucmat.2018.01.059.
Abstract: Tungsten (W) and W-based alloys have been considered as promising candidates for plasma-facing materials (PFMs) in future fusion reactors. The formation of rhenium (Re)-rich clusters and intermetallic phases due to high energy neutron irradiation and transmutations significantly induces the hardening and embrittlement of W. In order to better understand these phenomena, in the present work, new interatomic potentials of W-W, Re-Re and W-Re, suitable for description of radiation defects in such alloys, have been developed. The fitted potentials not only reproduce the results of the formation energy, binding energy and migration energy of various radiation defects and the physical properties from the extended database obtained from DFT calculations, but also predict well the relative stability of different interstitial dislocation loops in W, as reported in experiments. These potentials are applicable for describing the evolution of defects in W and W-Re alloys, thus providing a possibility for the detailed understanding of the precipitation mechanism of Re in W under irradiation.
See Computed Properties Notes: This file was provided by Huiqiu Deng and Yangchun Chen (Hunan University, Changsha, China) on 1 Dec 2022 and posted with their permission. File(s):