[Wien] MSc/PhD Studentships Computational Materials Science

[Peter Sirsch]

MSc/PhD Studentships in Computational Materials Science

Two NSERC funded graduate studentships (MSc or PhD) in the area of computational
materials science are available within the group of Prof. Sean McGrady (Inorganic
Chemistry) at the University of New Brunswick (UNB) in Fredericton, Canada. The McGrady
group has a wide-ranging program to develop light metal hydrides as hydrogen storage
materials for use in vehicular fuel cells in a 'hydrogen economy'. This research has
been given much impetus recently with the declining reserves of hydrocarbons, with the
environmental and geopolitical issues associated with fossil fuels, and with the
development of hybrid and electric cars.

The two students will be part of a new computational sub-group within our hydrogen
storage team that will employ quantum chemical methods (software packages WIEN2k and
CRYSTAL) to gain a deeper insight into the hydrogenation and dehydrogenation processes
in these materials. The nature of dopants and their vital role in catalyzing the uptake
and/or release of hydrogen will also be investigated. In addition to the computational
studies, the students will have ample opportunity to interact with other members in our
research team and gain experience in the synthesis and characterization of these
materials by a range of analytical techniques. Attendance at an international
computational workshop as well as at conferences will also form part of their studies.

The ideal candidates will have a background in chemistry, physics or materials science,
with a strong interest in computational methods for solid-state materials. Experience
in density functional theory methods is desirable, although not necessary.

The positions are available with a nominal starting date of September 1, 2008.
Applicants are requested to submit CV and transcripts as soon as possible directly to
Sean McGrady at smcgrady at unb.ca and/or Peter Sirsch at psirsch at unb.ca before making an
official application for graduate studies to UNB. More information on the project
available upon request.