Molecular-dynamics simulations of binary Pd-Si metal alloys: Glass formation, crystallisation and cluster properties
VILLESUZANNE, Antoine
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Institute for Renewable Energy and Environmental Technologies
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Institute for Renewable Energy and Environmental Technologies
SHAO, Guosheng
Institute for Renewable Energy and Environmental Technologies
UK-China Centre for Multi-functional Nanomaterials
Institute for Renewable Energy and Environmental Technologies
UK-China Centre for Multi-functional Nanomaterials
VILLESUZANNE, Antoine
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Institute for Renewable Energy and Environmental Technologies
Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
Institute for Renewable Energy and Environmental Technologies
SHAO, Guosheng
Institute for Renewable Energy and Environmental Technologies
UK-China Centre for Multi-functional Nanomaterials
< Reduce
Institute for Renewable Energy and Environmental Technologies
UK-China Centre for Multi-functional Nanomaterials
Language
en
Article de revue
This item was published in
Journal of Non-Crystalline Solids. 2018, vol. 487, p. 72-86
Elsevier
English Abstract
Using Quantum Sutton-Chen potentials, Molecular Dynamics was used to obtain an atomistic description of melting, glass formation and crystallisation processes for palladium metal, metallic silicon and their alloys, from ...Read more >
Using Quantum Sutton-Chen potentials, Molecular Dynamics was used to obtain an atomistic description of melting, glass formation and crystallisation processes for palladium metal, metallic silicon and their alloys, from PdSi to Pd5Si. Glass formation and crystallisation were investigated using different cooling rates, by analysing the radial distribution function, enthalpy, density, volume, and diffusion coefficient. As expected, glass forms at high cooling rates, while crystallisation occurs at slower rates. The glass transition temperature was estimated from the Wendt-Abraham parameter vs temperature curves and the splitting of peaks in the radial distribution function. The effect of the Pd/Si ratio on the glass transition was studied by analysing the volume change during cooling of the Pd-Si alloys. The glass forming ability was found to increase with increasing Pd concentration in the alloys. Overall, our results reveal that Quantum Sutton-Chen potentials allow good descriptions of the melting, glass transition, and crystallisation during the heating and cooling processes.Read less <
English Keywords
Quantum Sutton-Chen potentials
Liquid-glass transition
Metallic glass
Glass formation and crystallisation
Molecular dynamic simulation
Origin
Hal imported