Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 148, Issue -, Pages 231-241Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2018.02.041
Keywords
Nuclear materials; Atomistic simulation; Molecular dynamics; UO2; Zircaloy
Categories
Funding
- DOE NEUP Award [DENE0000731]
- INL LDRD [14-026, 16-013]
- National Science Foundation [CBET-1264173]
Ask authors/readers for more resources
We briefly outline the Charge Optimized Many Body (COMB) potential formalism, which enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. We illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we look at U, UO2 and the process of oxidation of U. Further, we characterize the mechanical behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response and briefly illustrate the capabilities of COMB simulations of corrosion. Finally, we briefly assess the materials fidelity of the COMB approach by examining the COMB description for the Zr-H system. (C) 2018 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available