The effect of Me-Ti inter-atomic interactions on wetting in CaF 2/(Me-Ti) systems: Ab-initio considerations Academic Article uri icon

abstract

  • CaF 2 is a thermodynamically stable, non-reactive compound, displaying a relatively high contact angle with pure liquid metals. A remarkable decrease of this contact angle takes place when small amounts of Ti are added to liquid In, while a relatively small change of the contact angle is observed when it was added to liquid Sn. In order to understand the reason for this different behavior, ab-initio calculations were carried out in the framework of Density Functional Theory. The effect of the In–Ti and Sn–Ti inter-atomic interactions in the vicinity of CaF 2 (1 1 1) slab is discussed using the results of modest calculations for several Me–Ti configurations on CaF 2 (1 1 1) slabs. The results of the calculations indicate that the level of the interaction between the Me and the Ti atom affects the (Me–Ti)/CaF 2 interface composition, the interfacial energy and the wetting behavior. For the system with stronger …

publication date

  • July 1, 2009