DFT modelling of Titanium hydrides
Title: DFT modelling of Titanium hydrides
SNIC Project: SNIC 2013/1-350
Project Type: SNAC Medium
Principal Investigator: Jakob Blomqvist <jakob.blomqvist@mah.se>
Affiliation: Malmö Högskola
Duration: 2014-01-01 – 2015-01-01
Classification: 10304
Homepage: http://www.mah.se/english/Schools-and-faculties/School-of-Technology/Research/Materials-Science-and-Applied-Mathematics/


The purpose of the project is to model various properties of titanium hydrides and titanium deuterides through DFT. We will evaluate various thermodynamic properties and and also engineering based properties such as bulk and surface elastic properties, as well as interface properties, such as grain boundary energies and elastic properties. These studies are relevant for various aero space applications.