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Computational Tools to Understand Inelastic and Quasielastic Neutron Scattering Data

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Dynamics of Soft Matter

Part of the book series: Neutron Scattering Applications and Techniques ((NEUSCATT))

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Abstract

The availability of user-friendly software and affordable multi-processor computers opens the door to the world of simulations to experimentalists, for “advanced data analysis”. Neutron scattering (NS), which explores length and time scales and probes the relative positions and motions of atoms as in simulations, constitutes the ideal partner for atomistic simulations. On the experimental side, the ever-increasing complexity of samples and therefore data requires more elaborate and realistic models. This chapter therefore describes, in practical terms, the simulation methods that can be used to interpret quasielastic and inelastic NS data, namely molecular dynamics and lattice dynamics. Both of these methods are based on the knowledge of inter-atomic interactions and total energy for which density functional theory and classical, force field-based methods are presented as the most viable.

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Authors and Affiliations

  1. Institut Laue Langevin, 156, 6 rue Jules Horowitz, 38042, Grenoble, France

    Mark R. Johnson, Miguel A. González, Mohamed Zbiri & Eric Pellegrini

Authors
  1. Mark R. Johnson
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  2. Miguel A. González
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  3. Mohamed Zbiri
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  4. Eric Pellegrini
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Corresponding author

Correspondence to Mark R. Johnson .

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Editors and Affiliations

  1. ISIS Facility, CCLRC Rutherford Appleton Laboratory, Chilton, Didcot, Oxon., OX11 0QX, United Kingdom

    Victoria García Sakai

  2. Fac. Science, Labo. Chimique Physique, Université Paris-Sud XI, Bat. 350, Orsay CX, 91405, France

    Christiane Alba-Simionesco

  3. Dept. Nuclear Science & Engineering, Massachusetts Institute of Technology, Massachusetts Avenue 77, Cambridge, 02139, Massachusetts, USA

    Sow-Hsin Chen

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Johnson, M.R., González, M.A., Zbiri, M., Pellegrini, E. (2012). Computational Tools to Understand Inelastic and Quasielastic Neutron Scattering Data. In: García Sakai, V., Alba-Simionesco, C., Chen, SH. (eds) Dynamics of Soft Matter. Neutron Scattering Applications and Techniques. Springer, New York, NY. https://doi.org/10.1007/978-1-4614-0727-0_2

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  • DOI: https://doi.org/10.1007/978-1-4614-0727-0_2

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  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-4614-0726-3

  • Online ISBN: 978-1-4614-0727-0

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