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Approaches to atomistic triple-line properties from first-principles

 
: Hashibon, A.; Elsässer, C.

:
Preprint urn:nbn:de:0011-n-1337642 (2.5 MByte PDF)
MD5 Fingerprint: 74fbf5a59e8640da22bafc315760a337
Created on: 13.10.2012


Scripta materialia 62 (2010), No.12, pp.939-944
ISSN: 1359-6462
English
Journal Article, Electronic Publication
Fraunhofer IWM ()

Abstract
Different approaches to study wetting and adhesion by applying density-functional theory (DFT) methods are highlighted. The ab initio thermodynamics method is used to demonstrate the link between the calculated work of separation and the work of adhesion and wetting angles from sessile-drop measurements. An approach to extend DFT calculations to the case of large-scale interfaces relevant for wetting systems is also discussed.

: http://publica.fraunhofer.de/documents/N-133764.html