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Molecular Dynamics Simulations of Si Nanoparticles Melting and Sintering: a comparison of different force fields and computational models

Reference

Molecular Dynamics Simulations of Si Nanoparticles Melting and Sintering: a comparison of different force fields and computational models

Vincenzo Carravetta*†, Susanna Monti, Giovanni Barcaro, Luca Sementa
Physical Chemistry Chemical Physics, (2017)






Abstract

Melting and sintering of silicon nanoparticles are investigated by means of classical molecular dynamics simulations to disclose the dependence of modelling on system type, simulation procedure and interaction potential. The capability of our parametrization of a reactive force field ReaxFF to describe such processes is assessed through a comparison with the formally simpler Stillinger-Weber and Tersoff potentials, which are frequently used for simulating silicon-based materials. A substantial dependence of both the predicted melting point and its variation as a function of the nanoparticle size on the simulation model is also highlighted. The outcomes of the molecular dynamics simulations suggest that the trend of the nanoparticulate sintering/coalescence time vs temperature could provide a valid tool to determine theoretically/experimentally nanoparticles' melting points.




Affiliations
Consiglio Nazionale delle Ricerche
IPCF via Moruzzi 1
56124
Pisa
Italy