Atomistic Modeling-Based Design of Novel Materials
- Author(s)
- 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
- 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.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- 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
- Volume
- 19
- No. of pages
- 19
- ISSN
- 1438-1656
- DOI
- https://doi.org/10.1002/adem.201600688
- Publication date
- 04-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Keywords
- ASJC Scopus subject areas
- Condensed Matter Physics, Materials Science(all)
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/atomistic-modelingbased-design-of-novel-materials(8eebe917-88cc-4515-bfad-f322a5fbe757).html