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: A.S. Tirumala, O. Shattock, D.R. Mason, D. Nguyen-Manh, F. Hofmann, and M. Boleininger (2026), "An empirical potential to simulate helium and hydrogen in irradiated tungsten, applied to a mechanistic model for the energetics of gas-filled voids", Journal of Physics: Condensed Matter. DOI: 10.1088/1361-648x/ae37bc.
Abstract: Materials used in commercial D-T fusion reactors will be exposed to irradiation and a mixture of helium and hydrogen plasma. Modeling the microstructural evolution of such materials requires the use of large-scale molecular dynamics simulations. The focus of this study is to develop a fast EAM potential for the interactions among the three elements (W, H, and He), fitted to accurately reproduce both the ab initio formation energies and relaxation volumes of small defect clusters containing light gases within tungsten. The potential enables the study of tungsten under irradiation and in the presence of light gases. To demonstrate the utility of the potential, we construct a thermodynamically motivated model for predicting the energetics of light-gas-filled voids. The model is then validated through molecular dynamics simulations with our new potential.
Notes: This model was developed to be a fast EAM potential for the interactions among the three elements (W, H, and He), fitted to accurately reproduce both the ab initio formation energies and relaxation volumes of small defect clusters containing light gases within tungsten. The potential enables the study of tungsten under irradiation and in the presence of light gases.
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.
Notes: This listing is for the reference's potential parameter set EAM1.
See Computed Properties Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function and embedding function. The embedding contributions to the energy from H and He are zero. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-1--LAMMPS--ipr1. Link(s):
Citation: G. Bonny, P. Grigorev, and D. Terentyev (2014), "On the binding of nanometric hydrogen-helium clusters in tungsten", Journal of Physics: Condensed Matter26(48), 485001. DOI: 10.1088/0953-8984/26/48/485001.
Abstract: In this work we developed an embedded atom method potential for large scale atomistic simulations in the ternary tungsten–hydrogen–helium (W–H–He) system, focusing on applications in the fusion research domain. Following available ab initio data, the potential reproduces key interactions between H, He and point defects in W and utilizes the most recent potential for matrix W. The potential is applied to assess the thermal stability of various H–He complexes of sizes too large for ab initio techniques. The results show that the dissociation of H–He clusters stabilized by vacancies will occur primarily by emission of hydrogen atoms and then by break-up of V–He complexes, indicating that H–He interaction does influence the release of hydrogen.
Notes: This listing is for the reference's potential parameter set EAM2.
See Computed Properties Notes: These files were sent by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 18 Mar. 2016 and posted with his permission. Giovanni Bonny also noted that only W has electron density function. Both W and H have embedding functions that take the electron density from W as an argument. The embedding contributions to the energy from He are zero. File(s):
See Computed Properties Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2014--Bonny-G--W-H-He-2--LAMMPS--ipr1. Link(s):