Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
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, J. Fang, L. Liu, W. Hu, C. Jiang, N. Gao, H.-B. Zhou, G.-H. Lu, F. Gao, and H. Deng (2019), "The interactions between rhenium and interstitial-type defects in bulk tungsten: A combined study by molecular dynamics and molecular statics simulations", Journal of Nuclear Materials522, 200-211. DOI: 10.1016/j.jnucmat.2019.05.003.
Abstract: Tungsten (W) and W-based alloys are the leading candidates for plasma-facing materials (PFMs) in future fusion reactors. However, the high energy neutrons generated in fusion reactions not only result in cascade damages but also cause W transmutation. Both the irradiation defects and transmutation products, mainly rhenium (Re), have serious effects on the service behaviors of W PFMs. In this work, we have systematically investigated the interaction between Re and the self-interstitial atoms, self-interstitial clusters and 1/2<111> interstitial dislocation loops in bulk W using molecular dynamics and statics simulations. It is found that there is a strong attractive interaction between an interstitial W atom and a substitutional Re atom, forming a Re–W dumbbell that migrates 3-dimentionally due to the low migration and rotation energies. The small SIA clusters strongly bind with both the substitutional Re atoms and an interstitial Re atom (Re–W mixed dumbbell), thus decreasing the mobility of these clusters. The strong attractive interaction between a Re atom and a 1/2<111> interstitial dislocation loop occurs when the Re atom is located at the core of the loop, and also, their interaction distance along <111> direction is large. The mobility of the 1/2<111> interstitial dislocation loop decreases progressively with increasing Re concentration.
Notes: This listing corresponds to the "Y-C_2" model in the associated article, which offers improved representations over the previous "Y-C_1" model (a.k.a. 2018--Chen-Y-Li-Y-H-Gao-N-et-al--W-Re) for some of the interstitial migration and binding energies.
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):