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

 

  1. Verifying crystal structures again fist-principles energy calculations.
  2. Deriving and energetically reasonable starting models for structure refinement.
  3. Choosing between different disordered structures.
  4. Structure of glasses and amorphous systems.
  5. Spin-density distributions
  6. Electron density distribution 

 

TAIPAN (SIKA, PELICAN)

 

  1. Lattice dynamics for temperature factors and inelastic scattering
  2. Molecular dynamics for temperature factors, thermal expansion and inelastic scattering.
  3. Band structure and density of states
  4. 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:

 

GROUPAFFILIATIONPROJECT

C. Kepert
N. Lock
V. K. Peterson
R. Kutteh
G. J. Kearley

University of Sydney
U. Aarhus Denmark
ANSTO
ANSTO
ANSTO 

 

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 
ANSTO 
ANSTO 

 

Understanding anomalous elastic constants.
ECHIDNA, TAIPAN
 
J. Eckert
J. Stare
R. Kutteh
G. J. Kearley

University of South Florida
Slovenia
ANSTO 
ANSTO 

 

Polaron and phonon assistance in hydrogen bonded systems.
FDS (Los Alamos)

J. Stride
A. Stampfl
G. J. Kearley

UNSW
ANSTO 
ANSTO 

 

Central atom size effects in dynamics of tetraolyls
IN4 (ILL)
 
A. Mulders
M. Yethiraj
M. Bartkowiak
G. J. Kearley

UNSW
ANSTO 
ANSTO 
ANSTO 

 

Quantum effects in phase transitions.
TAIPAN
 
H. Bordallo
G. J. Kearley
HZB Berlin Germany
ANSTO 
Pressure effects on hydrogen bond networks in serine.
FOCUS (SINQ)
 
C. Corr
V. K. Peterson
G. J. Kearley
 

ANU
ANSTO 
ANSTO 

Superdiffusion mechanisms in polymer membranes.
NEAT (HZB)

S. Danilkin
G. J. Kearley

ANSTO 
ANSTO 

Lattice dynamics in Cu2Se
TAIPAN

M. Gardiner
C. Vanston
N. De Souza
A. Edwards
G. J. Kearley

U. Tasmania
U. Tasmania
ANSTO 
ANSTO
ANSTO e

 

Long-range H-transport in Pd2H system
KOALA
 
S. Campbell
H. Riesen
G. J. Kearley

UNSW (ADFA)
UNSW (ADFA)
ANSTO 

 

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 
ANSTO 
ANSTO 
ANSTO 

Rattling dynamics in tungsten pyrochlores.
ECHIDNA, IN6 (ILL)
 
C. Wheeler
D. Yu
G. J. Kearley

ANSTO 
ANSTO 
ANSTO 

 

Water dynamics around proline in solution.
FOCUS (SINQ) 
 

C. Ling
W. Miiller
M. Avdeev

University of Sydney
University of Sydney
ANSTO 

 

Electronic structure of 4d transition metal oxides.
ECHIDNA, WOMBAT, HRPD (ISIS)
 
M. Avdeev
M. Sale
R. Kutteh

ANSTO 
ANSTO 
ANSTO 

 

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