Atomistic Modeling‐Based Design of Novel Materials

Abstract

Modern materials science increasingly advances via a knowledge-based development rather than a trialand-error procedure. Gathering large amounts of data and getting deep understanding of non-trivial relationships between synthesis of materials, their structure and properties is experimentally a tedious work. Here, theoretical modeling plays a vital role. In this review paper we briefly introduce modeling approaches employed in materials science, their principles and fields of application. We then focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics, to demonstrate their practical use on selected examples. of the Deutsche Forschungsgemeinschaft (DFG). D.M. acknowledges the Collaborative Research Center SFB-TR 87/2 "Pulsed high power plasmas for the synthesis of nanostructured functional layers" of the DFG. The computational results presented have been achieved in part using the Vienna Scientific Cluster (VSC).

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