Atomistic Modeling-Based Design of Novel Materials

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Authors

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.

Year of publication 2017
Type Article in Periodical
Magazine / Source ADVANCED ENGINEERING MATERIALS
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://onlinelibrary.wiley.com/doi/10.1002/adem.201600688/abstract;jsessionid=91AEE4BED138FB3176614EDD457280C7.f04t02
Doi http://dx.doi.org/10.1002/adem.201600688
Field Solid matter physics and magnetism
Keywords 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
Description 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.
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