Developing a New Interatomic Potential for U-Mo-Xe by Using an Ab Initio Force-Matching Method

TitleDeveloping a New Interatomic Potential for U-Mo-Xe by Using an Ab Initio Force-Matching Method
Publication TypeJournal Article
Year of Publication2011
AuthorsSmirnova, D, Insepov, Z, Rest, J, Yacout, AM, Starikov, SV, Kuksin, AY, Stegailov, VV, Norman, GE
Date Published09/2011
Other NumbersANL/MCS-P1938-0911
Abstract

A new embedded-atom method (EAM) potential for a U-Mo-Xe system has been developed by using an Ab initio force-matching calculation method. Specifically, the new potential was built by using 121 reference structures for liquid uranium and molybdenum, solid alpha- and gamma-uranium, solid bee molybdenum, pure xenon, and corresponding binary and ternary systems for a wide range of temperatures and pressure. The values of the lattice constants, thermal expansion coefficients, and P-T and P-V curves of uranium showed good agreement with experiment and density functional theory (DFT) Ab initio calculations. Calculated energies of point defects in pure molybdenum were comparable to those obtained with a Xe-Mo EAM potential and DFT calculations. However, the energy of vacancy formation in pure y-U showed worse agreement with the experimental value.

PDFhttp://www.mcs.anl.gov/papers/P1938-0911_.pdf