Embedded-atom interatomic potentials and simulation of planar defects in intermetallic Ti3Al

摘要

Abstract: Semiempirical potentials for DO$-19$/ type Ti$-3$/Al are derived with use of the modified embedded atom method formalism. The potential function is determined by using the measured lattice constants sublimation energies, elastic constants and vacancy formation energy. The potentials are used to calculate the antiphase boundary energies and $gamma@- surfaces in a basal, prism and pyramid planes. !7