Atomistic Modeling-Based Design of Novel Materials
David Holec, Liangcai Zhou, Helmut Riedl, Christian M. Koller, Paul H. Mayrhofer, Martin Friák, Mojmír Šob, Fritz Körmann, Jörg Neugebauer, Denis Music, Markus A. Hartmann and Franz D. Fischer
Version of Record online: 10 JAN 2017 | DOI: 10.1002/adem.201600688
This review demonstrates an application of atomistic modeling to current materials science problems. As an example, atomic structure of a cubic TiN–AlN solid solution is overlaid with its electronic charge density determining type and strength of bonding, and consequently its physical properties.