Atomistic modeling-based design of novel materials
David Holec (Montanuniversität Leoben)
Liangcai Zhou (Technische Universität Wien)
Helmut Riedl (Technische Universität Wien)
Christian M. Koller (Technische Universität Wien)
Paul H. Mayrhofer (Technische Universität Wien)
Martin Friák (Czech Academy of Sciences and Arts, Masaryk University)
Mojmír Šob (Masaryk University, Czech Academy of Sciences and Arts)
Fritz Körmann (TU Delft - (OLD) MSE-7, Max-Planck-Institut für Eisenforschung)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)
Denis Music (RWTH Aachen University)
Markus A. Hartmann (University of Vienna)
Franz D. Fischer (Montanuniversität Leoben)
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Abstract
Modern materials science increasingly advances via a knowledge-based development rather than a trial-and-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.