Application of the constrained fluid lambda-integration path to the calculation of high temperature Au(110) surface free energies

Grochola, G, Snook, I and Russo, S 2005, 'Application of the constrained fluid lambda-integration path to the calculation of high temperature Au(110) surface free energies', Journal of Chemical Physics, vol. 122, no. 6, pp. 1-7.


Document type: Journal Article
Collection: Journal Articles

Title Application of the constrained fluid lambda-integration path to the calculation of high temperature Au(110) surface free energies
Author(s) Grochola, G
Snook, I
Russo, S
Year 2005
Journal name Journal of Chemical Physics
Volume number 122
Issue number 6
Start page 1
End page 7
Total pages 6
Publisher American Institute of Physics
Abstract Recently a method termed constrained fluid lambda-integration was proposed for calculating the free energy difference between bulk solid and liquid reference states via the construction of a reversible thermodynamic integration path; coupling the two states in question. The present work shows how the application of the constrained fluid lambda-integration concept to solid/liquid slab simulation cells makes possible a generally applicable computer simulation methodology for calculating the free energy of any surface and/or surface defect structure, including surfaces requiring variations in surface atom or density number, such as the (1x5) Au(100) or (1x2) missing row Au(110) reconstructed surfaces or excess adatom/vacancy/step populated surfaces. We evaluate the methodology by calculating the free energy of various disordered high temperature Au(110) embedded atom method surfaces constrained to differing excess surface atom numbers [including those corresponding to the (1x2) missing row reconstructed surface] and obtained the interesting result that at 1000 K (as distinct from lower temperatures) the free energy difference between these surfaces is reduced to zero; a result which is consistent with an expected order-disorder phase transition for the Au(110) surface at such high temperatures.
Subject Surfaces and Structural Properties of Condensed Matter
DOI - identifier 10.1063/1.1844316
Copyright notice © 2005 American Institute of Physics
ISSN 0021-9606
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