Calculation update! The crystal structure tables have been updated as they now use the current Materials Project (mp-) reference structures, and calculations that previously threw errors were re-ran after a minor bug fix.
×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.
×Updated! Potentials that share interactions are now listed as related models.
2015--Pascuet-M-I-Fernandez-J-R--Al-U
Citation: M.I. Pascuet, and J.R. Fernández (2015), "Atomic interaction of the MEAM type for the study of intermetallics in the Al-U alloy", Journal of Nuclear Materials, 467, 229-239. DOI: 10.1016/j.jnucmat.2015.09.030.
Abstract: Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence.
This page displays computed properties for the 2015--Pascuet-M-I--Al-U--LAMMPS--ipr1 implementation of the 2015--Pascuet-M-I-Fernandez-J-R--Al-U potential. Computed values for other implementations can be seen by clicking on the links below: