2018 Volume 67 Issue 10 Pages 930-936
It is important for industry products to keep enough adhesive strength between inorganic and organic materials. Therefore silane coupling agents are employed for various applications. Silane coupling agent consists of the hydrolyzable group which reacts to inorganic materials, and the organic functional group which reacts to organic materials. The molecular structure of silane coupling agents must be optimally designed. In this paper, the first principles calculation based on density functional theory was introduced into the interface between metal layer and silane coupling agent, and then two different numerical approaches were examined to evaluate the adhesive strength. One is based on cohesion energy, the other is a tensile test on the molecular level. Two typical silane coupling agents, 3-mercaptopropyltrimethoxy silane and 3-aminopropyltriethoxy silane, were selected, and chromium was used for metal layer. Cohesion energy and stress-strain curve were compared, then the difference of adhesive strength and the availability of the two approaches were discussed.
