Scatter: A new inelastic neutron scattering simulation for GULP

Roach, D; Gale, JD; Ross, DK

Abstract

The General Utility Lattice Program [1] (or GULP, to its
friends) is a well-established and popular simulation program combining the functionality of both lattice and
molecular dynamics. GULP’s functionality is broad, with
intrinsic functions enabling the materials researcher to
model the lattice and molecular dynamics of a large range
of semi-empirical potential models as well as structure
optimizations, defect calculations, and structure/potential
fitting using standard or genetic algorithm-based
approaches. Further functionality has been added recently,
with a collaboration between the University of Salford’s
Institute for Materials Research (Salford, U.K.) and Curtin
University of Technology’s Nanochemistry Research Institute
(Perth, Western Australia), in the development of a
new inelastic neutron scattering subroutine called “scatter,” which calculates inelastic (both coherent and incoherent) S(Q,ω) data sets for lattice models within GULP,
which can be averaged over crystal orientation (the polycrystalline average). These data sets can then be used to assist in the analysis of experimental data on a wide range of neutron inelastic instruments, especially when studying polycrystalline materials.

Citation

Roach, D., Gale, J., & Ross, D. (2007). Scatter: A new inelastic neutron scattering simulation for GULP. Neutron News, 18(3), 21. https://doi.org/10.1080/10448630701492475

• Journal Article Type: Article
• Publication Date: Jan 1, 2007
• Deposit Date: Apr 23, 2012
• Journal: Neutron News
• Print ISSN: 1044-8632
• Publisher: Taylor and Francis
• Peer Reviewed: Peer Reviewed
• Volume: 18
• Issue: 3
• Pages: 21
• DOI: https://doi.org/10.1080/10448630701492475
• Publisher URL: http://dx.doi.org/10.1080/10448630701492475