Atomistic Modeling-Based Design of Novel Materials

0478785 - ÚFM 2018 RIV DE eng J - Journal Article
Holec, D. - Zhou, LC. - Riedl, H. - Koller, Christian M. - Mayrhofer, P. H. - Friák, Martin - Šob, Mojmír - Kormann, F. - Neugebauer, J. - Music, D. - Hartmann, M A. - Fischer, F D.
Atomistic Modeling-Based Design of Novel Materials.
Advanced Engineering Materials. Roč. 19, č. 4 (2017), č. článku 1600688. ISSN 1438-1656. E-ISSN 1527-2648
R&D Projects: GA MŠMT(CZ) LQ1601; GA ČR(CZ) GA16-24711S
Institutional support: RVO:68081723
Keywords : AB-INITIO CALCULATIONS * ULTRA-LIGHTWEIGHT APPLICATIONS * DENSITY-FUNCTIONAL THEORY
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.576, year: 2017

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.
Permanent Link: http://hdl.handle.net/11104/0275568