MD study of the finite temperature effects on the phase ordering, stacking fault energy, and edge dislocation core structure in elemental Pu and Pu–Ga alloys

Abstract The Modified Embedded Atom Model (MEAM) of elemental plutonium and plutonium–gallium alloys has been tested for its ability to reproduce the correct ordering of the hcp and fcc phases that is crucial from the point of view of molecular dynamics simulation of elastic–plastic phenomena in the material. Stacking fault energy obtained with the MEAM is in agreement with experimental data. Results of the edge dislocation modeling at the ambient conditions evidence for rather wide dislocation core, namely, 5–6 Burgers vectors. The results of the MD simulation have been compared with those obtained early with recently developed Multi State-MEAM potential.