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DFT modelling of ceramic materials and interfaces

: Piscanec, S.; Zuliani, F.; Colombi Ciacchi, L.; Levita, G.; Sbaizero, O.; Vita, A. de


International journal of materials & product technology 35 (2009), Nr.3-4, S.271-292
ISSN: 0268-1900
Fraunhofer IWM ()

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.