TY - JOUR
T1 - Atomistic modeling-based design of novel materials
AU - Holec, David
AU - Zhou, Liangcai
AU - Riedl, Helmut
AU - Koller, Christian M.
AU - Mayrhofer, Paul H.
AU - Friák, Martin
AU - Šob, Mojmír
AU - Körmann, Fritz
AU - Neugebauer, Jörg
AU - Music, Denis
AU - Hartmann, Markus A.
AU - Fischer, Franz D.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85009787679&partnerID=8YFLogxK
U2 - 10.1002/adem.201600688
DO - 10.1002/adem.201600688
M3 - Review article
AN - SCOPUS:85009787679
SN - 1438-1656
VL - 19
JO - Advanced Engineering Materials
JF - Advanced Engineering Materials
IS - 4
M1 - 1600688
ER -