Abstract
The diffusion process in a - binary alloy with order is studied by atomistic Monte Carlo simulations using a vacancy mechanism. The chosen ordering energies were taken from neutron scattering experiments and ensure a phase diagram close to that of the real Fe-Al system. The dynamics was introduced by one single vacancy jumping to nearest-neighbor sites. Employing different jump-energy evaluations for the exchange vacancy and atom, we determined diffusion constants as a function of temperature and investigated the mobility of antiphase boundaries. While the different jump-energy evaluations yielded a similar behavior of the diffusion constant above we found a more complex influence of the evaluation on the diffusion constant below Finally, the autocorrelation function of the atoms was calculated and compared with measurements on done by quasielastic Mössbauer spectroscopy. A similarity between the simulated and the experimentally obtained autocorrelation function is observed despite the simplicity of the jump model used.
- Received 21 January 1998
DOI:https://doi.org/10.1103/PhysRevB.58.3082
©1998 American Physical Society