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Citation: B. Beeler, M. Baskes, D. Andersson, M.W.D. Cooper, and Y. Zhang (2017), "A modified Embedded-Atom Method interatomic potential for uranium-silicide", Journal of Nuclear Materials, 495, 267-276. DOI: 10.1016/j.jnucmat.2017.08.025.
Abstract: Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel benefits from higher thermal conductivity and higher fissile density compared to uranium dioxide (UO2). In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling efforts are underway to address this gap in knowledge. In this study, a semi-empirical modified Embedded-Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential is fitted to the formation energy, defect energies and structural properties of U3Si2. The primary phase of interest (U3Si2) is accurately described over a wide temperature range and displays good behavior under irradiation and with free surfaces. The potential can also describe a variety of U-Si phases across the composition spectrum.

LAMMPS pair_style meam (modified) (2017--Beeler-B--U-Si--LAMMPS--ipr1)
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Notes: These files were sent by B. Beeler (Idaho National Laboratory) on 21 Mar. 2018 and posted with his permission. Dr. Beeler noted that the provided MEAM parameter files also require the use of a MEAM modification file to be compiled with LAMMPS.
Date Created: October 5, 2010 | Last updated: June 09, 2022