Short-range order and static atomic displacement parameters, previously determined from diffuse neutron scattering for Ni-8.9at.% Al equilibrated at 775 K and quenched to room temperature, were used to study lattice relaxation effects in molecular-dynamics simulations. An occupation of average lattice sites with Ni and Al atoms compatible with the short-range ordered state was taken as the starting situation. Displacement parameters obtained from the relaxation simulations and from diffuse neutron scattering show general similarity in magnitude and dependence on distance. Also, the species dependence of the displacement parameters known from diffuse X-ray scattering investigations is reproduced in magnitude.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)