Understanding hydride formation in titanium
Hydrides are of interest for hydrogen storage applications but for industry applications such as aerospace, transportation, and commercial this phase transformation is often undesirable due to inferior mechanical properties which can incur catastrophic failures. To understand hydride formation, we employed a multi-scale theoretical study using density functional theory (DFT) and mesoscale models to explore the different phases of titania (TiO2) which includes rutile, anatase, and an amorphous phase along with titanium metal. Further work investigated crystalline titanium (Ti) in the bulk and at several grain boundaries to elucidate possible initiation stages of hydride formation.
Dr. Nathan Keilbart earned his bachelor’s degree in mechanical engineering from Brigham Young University-Idaho in 2013 followed by a PhD in materials science from The Pennsylvania State University in 2019. Currently he works at Lawrence Livermore National Laboratory in the Quantum Simulations Group.