A charge-optimized many-body potential for the U-UO2-O2 system.

Abstract

Building on previous charge-optimized many-body (COMB) potentials for metallic α-U and gaseous O2, we have developed a new potential for UO2, which also allows the simulation of U-UO2-O2 systems. The UO2 lattice parameter, elastic constants and formation energies of stoichiometric and non-stoichiometric intrinsic defects are well reproduced. Moreover, this… (More)
DOI: 10.1088/0953-8984/25/50/505401

Topics

Cite this paper

@article{Li2013ACM, title={A charge-optimized many-body potential for the U-UO2-O2 system.}, author={Yangzhong Li and Tao Liang and Susan B. Sinnott and Simon R. Phillpot}, journal={Journal of physics. Condensed matter : an Institute of Physics journal}, year={2013}, volume={25 50}, pages={505401} }