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: N. Bernardes (1958), "Theory of Solid Ne, A, Kr, and Xe at 0°K", Physical Review112(5), 1534-1539. DOI: 10.1103/physrev.112.1534.
Abstract: A quantum-mechanical variational technique is applied to an Einstein model of a solid, and the heats of sublimation and equations of state of solid Ne, A, Kr, and Xe are calculated at 0°K. Mie-Lennard-Jones 6-12 potentials appropriate to the gas-phase data are used throughout, and the importance of quantum-mechanical effects is discussed; in general, good agreement with experiment is obtained. From the theoretical zero-point energies equivalent Debye temperatures, θ, are calculated, and from the dependence of these θ on volume, Grüneisen constants are computed in good agreement with experiment. Theoretical compressibility curves (at 0°K) are presented, and compared with the available experimental data; in the case of Ne, the only substance for which high-pressure data are available, the agreement is rather good up to 20 k atmos.