<div class="csl-bib-body">
<div class="csl-entry">Holec, D., Zhou, L., Riedl, H., Koller, C. M., Mayrhofer, P. H., Friák, M., Šob, M., Körmann, F., Neugebauer, J., Music, D., Hartmann, M., & Fischer, F. D. (2017). Atomistic Modeling‐Based Design of Novel Materials . <i>Advanced Engineering Materials</i>, <i>19</i>(4), Article 1600688. https://doi.org/10.1002/adem.201600688</div>
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dc.identifier.issn
1438-1656
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/192064
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dc.description.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.
en
dc.language.iso
en
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dc.publisher
WILEY-V C H VERLAG GMBH
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dc.relation.ispartof
Advanced Engineering Materials
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dc.subject
Atomistic modelling
en
dc.title
Atomistic Modeling‐Based Design of Novel Materials