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

TL;DR

This paper develops embedded-atom method potentials for Co, Nb, Zr, and their alloys, accurately reproducing structural and energetic properties through systematic parameter derivation and molecular dynamics simulations.

Contribution

It introduces a new analytical potential scheme for these metals and alloys, enabling precise modeling of their properties with a minimal parameter set.

Findings

Reproduces cohesive energies and structural properties of pure metals and alloys

Achieves good agreement with experimental data up to melting point

Analyzes atomic short-range order using advanced decomposition methods

Abstract

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.