An explanation of the wetting and the mutual diffusion mechanisms of liquid metals using ab-initio atomic orbital calculation

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In this report, in order to clarify fundamentally the wetting phenomenon between pure material surfaces, we propose a new method for the experimental evaluation and consider quantitatively the wetting mechanism from the microscopic standpoint of the chemical reaction between interfacial atoms. Ab-initio molecular orbital calculation was performed to explain the wetting and the mutual diffusion mechanisms. It was found that the calculated binding energies were in good agreement with the interaction energies estimated from measured contact angles, and it was also cleared that the hybridization of the interfacial d-orbitals was one of the most important elements of the mutual diffusion.

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