Atomistic modeling-based design of novel materials

David Holec*, Liangcai Zhou, Helmut Riedl, Christian M. Koller, Paul H. Mayrhofer, Martin Friák, Mojmír Šob, Fritz Körmann, Jörg Neugebauer, Denis Music, Markus A. Hartmann, Franz D. Fischer

*Corresponding author for this work

    Research output: Contribution to journalReview articleScientificpeer-review

    11 Citations (Scopus)


    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.

    Original languageEnglish
    Article number1600688
    Number of pages19
    JournalAdvanced Engineering Materials
    Issue number4
    Publication statusPublished - 2017


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