Atomistic Simulation Group (Posts about Patrick)

ASG alumni Dr. Patrick Burr becomes a lecturer at the University of New South Wales in Australia

P.A. Burr — Thu, 25 Aug 2016 14:35:11 GMT

Former PhD and CNE student Patrick A. Burr was recently appointed Lecturer in Nuclear Engineering at the University of New South Wales (UNSW), Sydney, Australia. There, he coordinates and teaches on the MEngSci in Nuclear Engineering that was launched two years ago with the support of Robin Grimes and other colleagues from Imperial College’s Centre for Nuclear Engineering. The appointment is a joint position with the Australian Nuclear Science and Technology organisation (ANSTO), providing world-class nuclear research facilities.

New Paper - "Resolving the structure of TiBe₁₂"

M.L. Jackson — Fri, 01 Apr 2016 15:06:51 GMT

We are pleased to announce the publication of our new paper looking titanium beryllide a promising material for application in nuclear fusion applications:

M.L. Jackson, P.A. Burr and R.W. Grimes, “Resolving the structure of TiBe₁₂”, Acta Crystallographica Section B, 72 (2016) 277. doi:10.1107/S205252061600322X.

A new family of intermetallics, Be₁₂X (X = Ti,V,W,Mo) have been proposed to replace Be in nuclear fusion applications due to improved radiation tolerance and operating temperatures, the most promising of which is Be₁₂Ti. In order to further investigate this material, we have first clarified the structure. There has previously been considerable controversy regarding the structure of TiBe₁₂, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group I4/mmm to be more stable over all temperatures, while the hexagonal phase exhibits an imaginary phonon mode, which, if followed, would lead to the cell adopting the tetragonal structure. We then report the ground state elastic constants and temperature dependence of the bulk modulus and thermal expansion for the tetragonal phase.

Congratulations to Patrick Burr on Successfully Finishing his PhD

M.J.D. Rushton — Thu, 01 Oct 2015 14:11:34 GMT

We would like to congratulate Patrick Burr in completing his PhD on Ab-initio modelling of Zr and Be alloys for nuclear applications. His work on zirconium alloys has identified a novel mechanism responsible for the microstructural evolution of nuclear fuel cladding due to irradiation. This knowledge may provide the basis for the development of improved Zr fuel cladding with higher radiation tolerance and corrosion resistance. At the same time, his work on beryllium alloys (used in satellite components and fusion reactors) showed that the mechanical and chemical properties of the metal may be improved by carefully alloying with small additions of Fe.

New Paper - "Peroxide defect formation in zirconate perovskites"

M.J.D. Rushton — Tue, 11 Nov 2014 11:23:32 GMT

Our paper is now available from the Journal of Materials Chemistry A site:

S.C. Middleburgh, I. Karatchevtseva, B.J. Kennedy, P.A. Burr, Z. Zhang, E. Reynolds Grimes, R.W. Grimes and G.R. Lumpkin, “Peroxide defect formation in zirconate perovskites”, Journal of Materials Chemistry A, (2014) doi:10.1039/C4TA02558J

In this paper we find a novel method for the accomodation of excess oxygen in ternary perovskite oxides. These materials are of high interest due to their proton conductivity and high temperature stability. For these properties, it is crucial to understand if the material may accomodate deviation from stoichiometry and what is the underlying mechanism. A peroxide substitution defects (i.e. two tightly bonded oxygen atoms replacing a single lattice oxigen) was predicted to be more favourable than conventional oxygen defects at low electron chemical potentials, as these can be accomodated without the need for a charge compensating species. In particular, for BeZrO₃ this has important implicaitons as it reduces the solution energy of excess oxygen down to near 0 eV. These predictions were confirmed by Raman spectroscopy of BaZrO₃ and SrZrO₃ that were treated with H₂O₂.

Atomistic Simulation Group (Posts about Patrick)

ASG alumni Dr. Patrick Burr becomes a lecturer at the University of New South Wales in Australia

New Paper - "Resolving the structure of TiBe12"

Congratulations to Patrick Burr on Successfully Finishing his PhD

New Paper - "Peroxide defect formation in zirconate perovskites"

New Paper - "Resolving the structure of TiBe₁₂"