ANSTO's research capabilities, led by the OPAL nuclear research reactor and associated instruments provide access to users investigating areas as diverse as materials, life sciences, climate change and mining/engineering.
Analysis of neutron scattering data using modelling methods
Our aim:
In order to help users analyse their data more thoroughly we offer some modelling support. We run this on a "suck it and see" basis where we try to get users started on modelling where this is appropriate using our cluster and software for which we have general licences: Forcite, Discover, DMole3, CASTEP and GULP. Our resources are limited so would normally expect users to continue using their own resources, unless there is a specific collaboration or joint project. In the case of collaboration other software and greater involvement is available.
The main uses in support of data analysis are:
ECHIDNA, WOMBAT, KOALA
- Verifying crystal structures again fist-principles energy calculations.
- Deriving and energetically reasonable starting models for structure refinement.
- Choosing between different disordered structures.
- Structure of glasses and amorphous systems.
- Spin-density distributions
- Electron density distribution
TAIPAN (SIKA, PELICAN)
- Lattice dynamics for temperature factors and inelastic scattering
- Molecular dynamics for temperature factors, thermal expansion and inelastic scattering.
- Band structure and density of states
- Elastic, dielectric and piezoelectric constants
Details on getting an account on the cluster, software available and useful references are available at ANSTO's Scientific Computing webpage.
Current projects:
To provide an idea of the sorts of projects that we can address, these are our current projects:
| GROUP | AFFILIATION | PROJECT |
C. Kepert | University of Sydney
| Molecular mechanism of negative thermal expansion. ECHIDNA, WOMBAT, TAIPAN, TOSCA (ISIS) |
| E. Kisi O. Kirstein D. Riley R. Kutteh G. J. Kearley | University of Newcastle
| Understanding anomalous elastic constants. ECHIDNA, TAIPAN |
| J. Eckert J. Stare R. Kutteh G. J. Kearley | University of South Florida
| Polaron and phonon assistance in hydrogen bonded systems. |
| J. Stride A. Stampfl G. J. Kearley | UNSW
| Central atom size effects in dynamics of tetraolyls IN4 (ILL) |
| A. Mulders M. Yethiraj M. Bartkowiak G. J. Kearley | UNSW
| Quantum effects in phase transitions. TAIPAN |
| H. Bordallo G. J. Kearley | HZB Berlin Germany ANSTO Bragg Institute | Pressure effects on hydrogen bond networks in serine. FOCUS (SINQ) |
| C. Corr V. K. Peterson G. J. Kearley | ANU | Superdiffusion mechanisms in polymer membranes. |
| S. Danilkin G. J. Kearley | ANSTO Bragg Institute | Lattice dynamics in Cu2Se |
| M. Gardiner C. Vanston N. De Souza A. Edwards G. J. Kearley | U. Tasmania
| Long-range H-transport in Pd2H system KOALA |
| S. Campbell H. Riesen G. J. Kearley | UNSW (ADFA)
| Water relaxation-dynamics in spectral hole-burning |
| H. Mutka M. M. Koza G. J. Thorogood V. K. Peterson E. Shoko G. J. Kearley | ILL France | Rattling dynamics in tungsten pyrochlores. ECHIDNA, IN6 (ILL) |
| C. Wheeler D. Yu G. J. Kearley | ANSTO Bragg Institute
| Water dynamics around proline in solution. |
| C. Ling W. Miiller M. Avdeev | University of Sydney
| Electronic structure of 4d transition metal oxides. ECHIDNA, WOMBAT, HRPD (ISIS) |
| M. Avdeev M. Sale R. Kutteh | ANSTO Bragg Institute
| Search and atomistic modelling of superionic conductors |
For further information contact either Don Kearley (gordon.kearley@ansto.gov.au), Max Avdeev (maxim.avdeev@ansto.gov.au), Ramzi Kutteh (ramzi.kutteh@ansto.gov.au) or your favourite local contact.
Details on getting an account on the cluster, software available and useful references are available at ANSTO's Scientific Computing webpage.
Publications that have appeared so far involving use of these facilities