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Scatter: A new inelastic neutron scattering simulation for GULP

Roach, D, Gale, JD and Ross, DK 2007, 'Scatter: A new inelastic neutron scattering simulation for GULP' , Neutron News, 18 (3) , p. 21.

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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.

Item Type: Article
Themes: Energy
Schools: Colleges and Schools > College of Science & Technology > School of Computing, Science and Engineering > Materials & Physics Research Centre
Journal or Publication Title: Neutron News
Publisher: Taylor & Francis
Refereed: Yes
ISSN: 1044-8632
Depositing User: Prof D. Keith Ross
Date Deposited: 23 Apr 2012 10:52
Last Modified: 20 Aug 2013 17:27

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