Title: DFT modelling of ceramic materials and interfaces

Authors: Stefano Piscanec, Filippo Zuliani, Lucio Colombi Ciacchi, Giacomo Levita, Orfeo Sbaizero, Alessandro De Vita

Addresses: Electrical Engineering Division, Engineering Department, University of Cambridge, 9, JJ Thomson Avenue, Cambridge CB3 0FA, UK. ' Department of Chemistry and Pharmaceutical Sciences, University of Amsterdam, The Netherlands. ' Fraunhofer Institut fur Werkstoffmechanik IWM, Freiburg, Germany and Institut fur Zuverlassigkeit von Bauteilen und Systemen, Universitat Karlsruhe, Karlsruhe, Germany. ' Istituto Nazionale di Fisica della Materia (INFN) and Dipartimento dei Materiali e delle Risorse, Naturali Universita di Trieste, Italy. ' Dipartimento dei Materiali e delle Risorse, Naturali Universita di Trieste, Italy. ' Dipartimento dei Materiali e delle Risorse, Naturali Universita di Trieste, Italy; Department of Physics, King's College London, Strand, London WC2R 2LS, UK

Abstract: The introduction of computer simulations has promoted significant design optimisation and cost reduction in many fields of engineering. Nowadays, atomistic modelling of materials is becoming time and cost effective not only for pure research, but also for cutting-edge engineering applications. In this paper we present an overview of atomistic materials modelling, with particular emphasis on Quantum Mechanical (QM) simulations based on the Density Functional Theory (DFT). As examples of applications to ceramics, we report about computational investigations of the oxidation of metal surfaces, of the chemical reactivity of biomaterials, of the reinforcement mechanisms in nano-composites, and of graphitisation of SiC.

Keywords: DFT modelling; density functional theory; ab-initio; ceramics; atomistic modelling; quantum mechanics; simulation; oxidation; metal surfaces; chemical reactivity; biomaterials; reinforcement mechanisms; nanocomposites; nanotechnology; graphitisation; silicon carbide.

DOI: 10.1504/IJMPT.2009.025682

International Journal of Materials and Product Technology, 2009 Vol.35 No.3/4, pp.271 - 292

Published online: 23 May 2009 *

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