Study of wetting on chemically soften interfaces by using combined solution thermodynamics and DFT calculations:...

Area of Science:

• Surface Science and Materials Chemistry
• Thermodynamics and Computational Materials Science

Background:

• Wetting on soft solids is understood, but chemical bonding's role at interfaces is overlooked, especially at non-ambient temperatures.
• Existing studies often neglect the influence of metastable phases and system entropy on wetting phenomena.

Purpose of the Study:

• To propose a universal wetting principle integrating solution thermodynamics to explain interface formation on soft solids.
• To investigate the impact of chemical bonding and surface softening on wetting behavior using computational methods.

Main Methods:

• Employed density functional theory (DFT) calculations to assess interface stability and electron transport.
• Utilized multicomponent solution thermodynamic models and databases to quantify entropy changes.
• Analyzed the effect of chemical softening agents on liquid and solid phases.

Main Results:

• Wetting is significantly influenced by system entropy changes, including metastable liquid oxide phases.
• Chemically softening either the liquid or solid phase effectively reduces the wetting angle.
• Softening agents weaken intra-phase bonds and promote interfacial bonds, thereby increasing interface entropy.

Conclusions:

• A novel thermodynamic approach provides a framework for understanding and predicting wetting on soft materials.
• Ti and Zr are identified as effective softening elements to enhance aluminum wetting on B6Si.
• This principle offers a new concept and tool for advancements in catalysis, nucleation, elastowetting, and cell-substrate interactions.