Numéro
J. Phys. IV France
Volume 01, Numéro C5, Décembre 1991
COLLOQUE WEYL VII
International Conference on METALS IN SOLUTION
Page(s) C5-25 - C5-30
DOI http://dx.doi.org/10.1051/jp4:1991502
COLLOQUE WEYL VII
International Conference on METALS IN SOLUTION

J. Phys. IV France 01 (1991) C5-25-C5-30

DOI: 10.1051/jp4:1991502

SHORT-RANGE ORDER OF LIQUID AND AMORPHOUS TRANSITION-METAL ALLOYS

Ch. HAUSLEITNER and J. HAFNER

Institut für Theoretische Physik, TU Wien, Wiedner Hauptstrasse 8-10, A-1040 Wien,Austria


Abstract
We present molecular dynamics simulations of liquid and amorphous transition-metal alloys based on quantum-mechanically derived interatomic forces. Using the interatomic potentials calculated within the hybridized nearly-free-electron tight-binding-bond (NFE-TBB) theory we construct models for NixTM1-x (TM = Y, Zr, Nb, Ti, and V) glasses. We show that a clear trend from trigonal-prismatic to polytetrahedral local order and from strong to moderate chemical order exists in the series Ni-Y, Zr, Nb and with increasing Ni-content within a given system. These realistic structure models can be used also as a basis for selfconsistent supercell calculations of the electronic structure. Preliminary results are presented.



© EDP Sciences 1991