Static atomic displacements in -rich -
Eidgenössische Technische Hochschule Zürich, Institut für
Angewandte Physik CH-8093 Zürich, Switzerland
2 ENEA, Casaccia Research Centre, HPCN Project P.O. Box 2400, I-00100 Roma, Italy and Istituto Nazionale di Fisica della Materia (INFM) - Italy
Accepted: 12 March 2001
Short-range order and static atomic displacement parameters, previously determined from diffuse neutron scattering for -8.9 equilibrated at 775 and quenched to room temperature, were used to study lattice relaxation effects in molecular-dynamics simulations. An occupation of average lattice sites with and 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.
PACS: 61.50.Ah – Theory of crystal structure, crystal symmetry, calculations and modeling / 61.66.Dk – Alloys
© EDP Sciences, 2001