Alkali halide surfaces near melting: Wetting and nanofriction properties

Alkali halide (1 0 0) crystal surfaces are poorly wetted by their own melt at the triple point. We carried out simulations for NaCl(1 0 0) within the well tested BMHFT model potential. Calculations of the solid-vapor, solid-liquid and liquid-vapor free energies showed that solid NaCl(1 0 0) is a non-melting surface, and explain its bad wetting in detail. The extreme stability of NaCl(l 0 0) is ideal for a study of the nanofriction in the high temperature regime, close to and even above the bulk melting temperature (T-M). Our simulations reveal in this regime two distinct and opposite phenomena for plowing and for grazing friction. We found a frictional drop close to T-M for deep ploughing and wear, but on the contrary a frictional rise for grazing, wearless sliding. For both phenomena we obtain a fresh microscopic understanding, relating the former to 'skating' through a local liquid cloud, the latter to softening of the free substrate surface. It is argued that both phenomena, to be pursued experimentally, should be much more general than the specific NaCl surface case. Most metals in particular possessing one or more close packed non-melting surface, such as Pb, Al or Au(1 1 1), should behave quite similarly. (C) 2008 Elsevier B.V. All rights reserved.