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Solid-liquid interface free energy through metadynamics simulations

Abstract:

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...

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Publisher copy:
10.1103/PhysRevB.81.125416

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Phys. Rev. B More from this journal
Volume:
81
Issue:
12
Pages:
125416
Publication date:
2009-11-13
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Language:
English
Keywords:
Pubs id:
pubs:300059
UUID:
uuid:0733425c-7bcb-437b-911f-06ba12b3bc19
Local pid:
pubs:300059
Source identifiers:
300059
Deposit date:
2012-12-20

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