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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.

See Computed Properties
Notes: These files were sent by M.I. Pascuet (CONICET) on 22 Apr. 2016 and posted with her permission.
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Implementation Information

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:

Date Created: October 5, 2010 | Last updated: July 31, 2020