Approaches to atomistic triple-line properties from first-principles
A. Hashibon, C. Elsässer
Scripta Materialia, Band 62, Seiten 639-644 (2010)
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.