Papers by Keyword: Many-Body Potentials

Abstract: Stability of the crystal structure is determined by the competition between attractive and repulsive interatomic forces. Using many-body exponential potentials it can be shown that the bcc structure corresponding to austenitic phases is more stable for low values of the q-parameter characterising the attractive forces for a fixed value of the p-parameter describing the repulsive forces. The structural stability can be changed with the acting pressure that may alter the martensitic transformations from the bcc-austenite to a close-packed structure. The effect of pressure is examined in a generic model employing many-body potentials and the results are compared with ab initio calculations for zirconium representing a monoatomic material with displacive phase transformation.

Abstract: The parameters of exponential many-body Finnis-Sinclair potentials corresponding to qualitatively different crystal lattice stability were selected and their behaviour was studied. Furthermore, a model with pairwise Lennard-Jones potential was also considered. The attention was paid to the stability of different crystal structures and the properties of simple interfaces such as stacking faults and twin boundaries were investigated.