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: B.-M. Lee, and B.-J. Lee (2014), "A Comparative Study on Hydrogen Diffusion in Amorphous and Crystalline Metals Using a Molecular Dynamics Simulation", Metallurgical and Materials Transactions A45(6), 2906-2915. DOI: 10.1007/s11661-014-2230-4.
Abstract: A comparative study on hydrogen diffusion in amorphous and simple crystalline structures has been carried out using molecular dynamics simulations. The Cu-Zr bulk metallic glass (BMG) system is selected as the model material and a modified embedded-atom method (MEAM) interatomic potential for the Cu-Zr-H ternary system is developed for the atomistic simulation. It is found that the diffusivity of hydrogen in amorphous alloys is lower than that in open structured crystals but higher than that in close-packed crystals. The hydrogen diffusion in amorphous alloys is strongly hydrogen concentration dependent compared to crystals, increasing as the hydrogen content increases, and the Arrhenius plot of hydrogen diffusion in amorphous alloys shows an upward curvature. The reasons to rationalize all the findings are discussed based on the variety of energy state and migration energy barrier for interstitial sites in amorphous alloys.
See Computed Properties Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. Update July 19 2023: This version has been superseded as it had the incorrect atomic mass for H. File(s): superseded