Atomistic Modeling-Based Design of Novel Materials

Autor(en)

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

Abstrakt

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.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Montanuniversität Leoben, Technische Universität Wien, Czech Academy of Sciences, Masaryk University, Max-Planck-Institut für Eisenforschung, Delft University of Technology, Rheinisch-Westfälische Technische Hochschule Aachen

Journal

Advanced Engineering Materials

Band

19

Anzahl der Seiten

19

ISSN

1438-1656

DOI

https://doi.org/10.1002/adem.201600688

Publikationsdatum

04-2017

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Schlagwörter

ASJC Scopus Sachgebiete

Condensed Matter Physics, Allgemeine Materialwissenschaften

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/8eebe917-88cc-4515-bfad-f322a5fbe757