2008/09/01 by Pascal Thibaudeau, Julian D. Gale, Thibaudeau, Pascal +2
Earth and Planetary Sciences · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Mesoscale and Nanoscale Physics (cond-mat.mes-hall) #cond-mat.mes-hall #cond-mat.mtrl-sci #nanoparticles nucleation surface interactions
paper · pdf · doi:10.48550/arxiv.0809.0198
7 figures
arxiv created 2008/09/01 · openalex publication_date 2008/09/01 · arxiv updated 2014/05/02 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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.