EMBEDDED ATOM COMPUTER SIMULATION OF LATTICE DISTORTION AND DISLOCATION CORE STRUCTURE AND MOBILITY IN Fe-Cr ALLOYS

摘要

The atomistic structure of dislocation cores of (111) screw dislocations in disordered Fe-Cr b.c.c, alloys was simulated using embedded atom method potentials and molecular statics computer simulation. The mixed Fe-Cr interatomic potentials used were derived by fitting to the thermodynamic data of the disordered system and the measured lattice parameter changes of Fe upon Cr additions. The potentials predict phase separation as the most stable configuration for the central region of the phase diagram. The next most stable situation is the disordered b.c.c, phase.