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: E.H. Kim, Y.-H. Shin, and B.-J. Lee (2008), "A modified embedded-atom method interatomic potential for Germanium", Calphad32(1), 34-42. DOI: 10.1016/j.calphad.2007.12.003.
Abstract: A semi-empirical interatomic potential for germanium has been developed based on the modified embedded-atom method (MEAM) formalism. The new potential describes various fundamental physical properties of germanium: elastic, structural, point defect, surface, thermal properties (except melting point), etc., in better agreement with experimental data or first principles calculations than any other empirical potential ever developed. When compared to the previously developed MEAM Ge potential [M.I. Baskes, J.S. Nelson, A.F. Wright, Phys. Rev. B 40 (1989) 6085], certain improvements are made in descriptions of surface relaxations, point defects, thermal expansion and amorphous structure. The potential has the same formalism as already developed MEAM potentials for bcc, fcc and hcp elements, and can be easily extended to describe various metal–silicon multi-component systems.