TY - JOUR
T1 - Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad
AU - Phillpot, Simon R.
AU - Antony, Andrew C.
AU - Shi, Linyuan
AU - Fullarton, Michele L.
AU - Liang, Tao
AU - Sinnott, Susan B.
AU - Zhang, Yongfeng
AU - Biner, S. Bulent
N1 - Funding Information:
We are happy to acknowledge the contributions of our collaborators on the work reviewed here, particularly Yangzhong Li, Mark Noordhoek, Zizhe Lu, and Aleksandr Chernatynskiy. The work of SRP was supported by a DOE NEUP Award ( DENE0000731 ). The work of MLF, YZ and SBB was supported by INL LDRDs 14-026 and 16-013. TL and SBS gratefully acknowledge the support of the National Science Foundation CBET-1264173. Computing resources at both University of Florida and Pennsylvania State University were utilized for this work.
Publisher Copyright:
© 2018
PY - 2018/6/1
Y1 - 2018/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85042879099&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85042879099&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.02.041
DO - 10.1016/j.commatsci.2018.02.041
M3 - Article
AN - SCOPUS:85042879099
SN - 0927-0256
VL - 148
SP - 231
EP - 241
JO - Computational Materials Science
JF - Computational Materials Science
ER -