Thermodynamics and kinetics of crystallization in deeply supercooled Stillinger–Weber silicon

We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger–Weber three-body potential. The free energy barriers to crystallization are computed using umbrella sampling Monte Carlo simulations and from unconstrained molecular dynami...

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Veröffentlicht in:	The Journal of chemical physics 2021-11, Vol.155 (19), p.194502-194502
Hauptverfasser:	Goswami, Yagyik, Vasisht, Vishwas V., Frenkel, Daan, Debenedetti, Pablo G., Sastry, Srikanth
Format:	Artikel
Sprache:	eng
Schlagworte:	Crystallization Free energy Kinetics Liquid phases Molecular dynamics Order parameters Phase transitions Sampling Silicon Simulation
Online-Zugang:	Volltext
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