title: Study of wetting on chemically soften interfaces by using combined solution thermodynamics and DFT calculations: forecasting effective softening elements.
abstract: Despite recent progress in understanding the wetting principles on soft solids, the roles of chemical bonding in the formation of interfaces have been largely ignored, because most of these studies are conducted at room temperatures. Here we propose a universal wetting principle from solution thermodynamics to account for the softening of both the solid and liquid surfaces (stable or metastable). Density functional theory (DFT) calculations are applied to evaluate the stability and electron transportation across the interfaces. We find that wetting is dominated by the system entropy changes involving not only the stable liquid alloy phase but also the metastable liquid oxide phases. The state-of-art multicomponent solution thermodynamic models and databases are applied to describe the entropy changes and predict the wetting behaviors. Our results show that by chemically softening either the liquid or the solid phase, the wetting angle reduces. And an effective soften agent/additive (either in the form of chemical elements or molecules) will weaken the bonds within the liquid (or solid) phase and promote new bonds at the interfaces, thus increasing the interface entropy. Subsequently, as an example, Ti and Zr are proposed as effective softening elements to improve the wetting of aluminum liquid on B6Si(s). This approach provides a concept and tool to advance research in catalytic chemistry, nucleation (growth), elastowetting, and cell-substrate interactions.
authors.affiliation: †Nuclear Materials Joint Lab, Tsinghua University Graduate School, Tsinghua University City Park, Shenzhen 518055, China.
authors.forename: Guo Gang
authors.initials: GG
authors.lastname: Shu
authors.affiliation: ‡Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, Singapore.
authors.forename: Qiang
authors.initials: Q
authors.lastname: Xu
authors.affiliation: ‡Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, Singapore.
authors.forename: Ping
authors.initials: P
authors.lastname: Wu
keywords: chemical bonding; density functional theory; electronic structures; soften interfaces; thermodynamics; wetting