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Atomistic Modeling-Based Design of Novel Materials
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SYSNO ASEP 0478785 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Atomistic Modeling-Based Design of Novel Materials Author(s) Holec, D. (AT)
Zhou, LC. (AT)
Riedl, H. (AT)
Koller, Christian M. (AT)
Mayrhofer, P. H. (AT)
Friák, Martin (UFM-A) RID, ORCID
Šob, Mojmír (UFM-A) RID, ORCID
Kormann, F. (DE)
Neugebauer, J. (DE)
Music, D. (DE)
Hartmann, M A. (AT)
Fischer, F D. (AT)Number of authors 12 Article number 1600688 Source Title Advanced Engineering Materials. - : Wiley - ISSN 1438-1656
Roč. 19, č. 4 (2017)Number of pages 19 s. Language eng - English Country DE - Germany Keywords AB-INITIO CALCULATIONS ; ULTRA-LIGHTWEIGHT APPLICATIONS ; DENSITY-FUNCTIONAL THEORY Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects LQ1601 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) GA16-24711S GA ČR - Czech Science Foundation (CSF) Institutional support UFM-A - RVO:68081723 UT WOS 000399952600015 EID SCOPUS 85009787679 DOI 10.1002/adem.201600688 Annotation 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. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2018
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