Output details
13 - Electrical and Electronic Engineering, Metallurgy and Materials
Imperial College London : B - Metallurgy and Materials
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Article title
Solid-liquid interface free energy through metadynamics simulations
Type
D - Journal article
Title of journal
Physical Review B
Article number
ARTN 125416
Volume number
81
Issue number
12
First page of article
-
ISSN of journal
1098-0121
Year of publication
2010
URL
-
Number of additional authors
3
Additional information
Solid-liquid interfacial free energies (γ) in pure metals and alloys are poorly known, because they are very difficult to measure. Yet they play an important part in controlling the rate of crystal nucleation and growth from the melt, and their values are needed for the modelling of these processes, e.g. to simulate casting. Motivated and funded by Rolls-Royce, this is a breakthrough in the calculation of γ, using metadynamics to determine its value at the melting point. It gives reliable values much more cheaply and easily than previous approaches; good results can be obtained with simulations of <1000 atoms.
Interdisciplinary
Yes
Cross-referral requested
-
Research group
None
Proposed double-weighted
No
Double-weighted statement
-
Reserve for a double-weighted output
No
Non-English
No
English abstract
-
