Informace o publikaci

Atomistic Modeling-Based Design of Novel Materials

Autoři	HOLEC David ZHOU Liangcai RIEDL Helmut KOLLER Christian M. MAYRHOFER Paul H. FRIÁK Martin ŠOB Mojmír KORMANN Fritz NEUGEBAUER Joerg MUSIC Denis HARTMANN Markus A. FISCHER Franz D.
Rok publikování	2017
Druh	Článek v odborném periodiku
Časopis / Zdroj	ADVANCED ENGINEERING MATERIALS
Fakulta / Pracoviště MU	Středoevropský technologický institut
Citace
www	http://onlinelibrary.wiley.com/doi/10.1002/adem.201600688/abstract;jsessionid=91AEE4BED138FB3176614EDD457280C7.f04t02
Doi	http://dx.doi.org/10.1002/adem.201600688
Obor	Fyzika pevných látek a magnetismus
Klíčová slova	AB-INITIO CALCULATIONS; ULTRA-LIGHTWEIGHT APPLICATIONS; DENSITY-FUNCTIONAL THEORY; POLYCRYSTALLINE ELASTIC PROPERTIES; ELECTRONIC-STRUCTURE CALCULATIONS; TOTAL-ENERGY CALCULATIONS; QUASI-RANDOM STRUCTURES; WAVE BASIS-SET; TI-AL-N; MECHANICAL-PROPERTIES
Popis	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.
Související projekty:	Struktura, magnetismus a pevnost rozhraní v pokročilých kovových materiálech CERIT Scientific Cloud CEITEC 2020