Atomistic Modeling-Based Design of Novel Materials

D Holec and LC Zhou and H Riedl and CM Koller and PH Mayrhofer and M Friak and M Sob and F Kormann and J Neugebauer and D Music and MA Hartmann and FD Fischer, ADVANCED ENGINEERING MATERIALS, 19, UNSP 1600688 (2017).

DOI: 10.1002/adem.201600688

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.

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