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 Ni,TMl-, (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.
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