Diffusion by vacancy mechanism in Ni, Al and Ni3Al: calculation based on many body potentials

S. RAMOS DE DEBIAGGI; P. DECORTE; A. M. MONTI

Trieste

Workshop; Computational Methods in Material Science and Engineering; 1995

International Center of Theoretical Physics (ICTP)

We calculate self-diffusion coefficients for the monovacancy mechanism for Ni, Al, and the intermetallic compound Ni3A1, by considering the Arrhenius law and computer simulation techniques.We use many-body interatomic potentials, based on the embedded atom model, togetherwith the static relaxation method to study the static and dynamic properties of vacancies. We evaluate the defect formation and migration energies, their corresponding relaxation volumes and vibration entropies. We devote special interest to the results obtained for Ni diffusion in Ni3A1.