Analysis of neutron scattering data using modelling methods
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.
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/instrument |
|---|---|---|
| C. Kepert N. Lock V. K. Peterson R. Kutteh G. J. Kearley |
University of Sydney U. Aarhus Denmark ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
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 ESS Sweden ANSTO IME ANSTO Bragg Institute ANSTO Bragg Institute |
Understanding anomalous elastic constants. ECHIDNA, TAIPAN |
| J. Eckert J. Stare R. Kutteh G. J. Kearley |
University of South Florida Slovenia ANSTO Bragg Institute ANSTO Bragg Institute |
Polaron and phonon assistance in hydrogen bonded systems. FDS (Los Alamos) |
| J. Stride A. Stampfl G. J. Kearley |
UNSW ANSTO Bragg Institute ANSTO Bragg Institute |
Central atom size effects in dynamics of tetraolyls IN4 (ILL) |
| A. Mulders M. Yethiraj M. Bartkowiak G. J. Kearley |
UNSW ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
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 ANSTO Bragg Institute ANSTO Bragg Institute |
Superdiffusion mechanisms in polymer membranes. NEAT (HZB) |
| S. Danilkin G. J. Kearley |
ANSTO Bragg Institute ANSTO Bragg Institute |
Lattice dynamics in Cu2Se TAIPAN |
| M. Gardiner C. Vanston N. De Souza A. Edwards G. J. Kearley |
U. Tasmania U. Tasmania ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
Long-range H-transport in Pd2H system KOALA |
| S. Campbell H. Riesen G. J. Kearley |
UNSW (ADFA) UNSW (ADFA) ANSTO Bragg Institute |
Water relaxation-dynamics in spectral hole-burning KOALA, TOSCA (ISIS) |
| H. Mutka M. M. Koza G. J. Thorogood V. K. Peterson E. Shoko G. J. Kearley |
ILL France ILL France ANSTO IME ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
Rattling dynamics in tungsten pyrochlores. ECHIDNA, IN6 (ILL) |
| C. Wheeler D. Yu G. J. Kearley |
ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
Water dynamics around proline in solution. FOCUS (SINQ) |
| C. Ling W. Miiller M. Avdeev |
University of Sydney University of Sydney ANSTO Bragg Institute |
Electronic structure of 4d transition metal oxides. ECHIDNA, WOMBAT, HRPD (ISIS) |
| M. Avdeev M. Sale R. Kutteh |
ANSTO Bragg Institute ANSTO Bragg Institute ANSTO Bragg Institute |
Search and atomistic modelling of superionic conductors |
Publications that have appeared so far involving use of these facilities