Physics – Condensed Matter – Materials Science
Scientific paper
2009-11-13
Phys. Rev. B 81, 125416 (2010)
Physics
Condensed Matter
Materials Science
improved version with new figures and tuned metadynamics parameters
Scientific paper
10.1103/PhysRevB.81.125416
The solid-liquid interface free energy \gamma sl is a key parameter controlling nucleation and growth during solidification and other phenomena. There are intrinsic difficulties in obtaining accurate experimental values, and the previous approaches to compute \gamma sl with atomistic simulations are computationally demanding. We propose a new approach, which is to obtain \gamma sl from a free energy map of the phase transition reconstructed by metadynamics. We apply this to the benchmark case of a Lennard-Jones potential and the results confirm the most reliable data obtained previously. We demonstrate several advantages of our new approach: it is simple to implement, robust and free of hysteresis problems, it allows a rigorous and unbiased estimate of the statistical uncertainty and it returns a good estimate of of the thermodynamic limit with system sizes of a just a few hundred atoms. It is therefore attractive for using with more realistic and specific models of interatomic forces.
Angioletti-Uberti Stefano
Ceriotti Michele
Finnis Mike W.
Lee Peter D.
No associations
LandOfFree
Solid-liquid interface free energy through metadynamics simulations does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Solid-liquid interface free energy through metadynamics simulations, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Solid-liquid interface free energy through metadynamics simulations will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-149885