Dresden 2011 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 13: Solid / liquid interfaces I
O 13.3: Vortrag
Montag, 14. März 2011, 15:30–15:45, WIL B321
Ab-initio parameterisation of inter-atomic force fields for the description of solid-solid and liquid-solid interfaces — Carlos Pinilla1, •Nicola Seriani1, and Sandro Scandolo1,2 — 1Abdus Salam International Centre for Theoretical Physics, Trieste, Italy — 2Democritos Simulation Center, CNR-IOM, Istituto Officina dei Materiali, 34151, Trieste, Italy
We present a discussion on the generation of classical force field for the description of solid-solid and solid-liquid interfaces. We use the Tangney-Scandolo method [1] based on the use of forces, energies and stresses from ab-initio calculations for the generation of a potential able to provide a fully atomistic representation of the interface, by the inclusion of the most relevant two and three body interactions as well as polarisation. Hence, yielding a potential capable to describe correctly the structural properties of the interface within a wide range of pressures and temperatures. We discuss the application of this method to the generation of a force field for the a-SiO2/water interface and extend our study to the TiO2/a-SiO2 interface. Finally, we look into the generation of potentials that include ionic impurities. We compare our classical results to density functional calculations and show how our procedure leads to potentials that are greatly improved in comparison to the ones currently used to describe interfaces. This work is part of the FP7 project ADGLASS. [1] P. Tangney and S. Scandolo, J. Chem. Phys. 117, 8898 (2002)