An embedded-atom method model for liquid Co, Nb, Zr and supercooled binary alloys

Pascal Thibaudeau (1) , Julian Gale (2)

1 CEA Le Ripault - CEA Le Ripault
2 NRI - Nanochemistry Research Institute, Department of Applied Chemistry [Curtin University of Technology]

The parameters of many-body potentials for Co, Nb and Zr metals, based on the embedded-atom method, have been systematically derived. The analytical potential scheme allows us to reproduce correctly the cohesive energies and structural properties of the pure metals and selected alloys making use of a small set of parameters. With a pair potential going smoothly to zero for a sufficient cutoff radius, radial partial and bond angular distribution functions for Co, Nb, Zr and alloys are computed using molecular dynamics simulations that ensure good quantitative agreement with the available experimental data up to the melting point. Atomic short range order is analysed in the light of consecutive Gaussian function decomposition and Honeycutt-Andersen indices.

Domaines: Science des matériaux [cond-mat.mtrl-sci]

Pascal Thibaudeau, Julian Gale. An embedded-atom method model for liquid Co, Nb, Zr and supercooled binary alloys. 2018. ⟨cea-01851367⟩