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There’s no such thing as a bad neutron! Bill David ISIS Facility, Rutherford Appleton Laboratory & Inorganic Chemistry Laboratory, University of Oxford,

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Presentation on theme: "There’s no such thing as a bad neutron! Bill David ISIS Facility, Rutherford Appleton Laboratory & Inorganic Chemistry Laboratory, University of Oxford,"— Presentation transcript:

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2 There’s no such thing as a bad neutron! Bill David ISIS Facility, Rutherford Appleton Laboratory & Inorganic Chemistry Laboratory, University of Oxford, UK Alan Hewat Colloquium “A Life of Refinement – 50 years of Neutron Scattering” Institut Laue Langevin, 26 October 2012

3 To begin at my beginning... ILL (1977) D1a 1977: WIFD with Alan Hewat and Mike Glazer AWH

4 vague memories... SNS(ISIS) 1984 HRPD “Day One” SNS (ISIS) 7.16p.m.16 th December 1984

5 There’s no such thing as a bad neutron... March / April 1987 NATO Advanced Study Institute on Chemical Crystallography with Pulsed Neutrons and Synchrotron X-Rays, (March 17-21,1987, Alvor, Portugal – organised by Maria Armenia Carrondo and George A. Jeffrey)

6 Jim Jorgensen Argonne National Laboratory There’s no such thing as a bad neutron...

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8 ... but the real winner was Dr. Hugo M. Rietveld receiving the Aminoff prize from King Carl Gustaf of Sweden in Stockholm 31 March 1995 powder diffraction – and neutron powder diffraction – in particular 2 theta temperature

9 Nature (1991); Proc. Roy. Soc. Lond (1993)J. Phys. Condensed Matter (1992) d (Å) Flying the flag for powders... “powder diffraction - if you’ve seen one you’ve seen them all” unattributable! "I don't believe a tree is a tree and if you've seen one you've seen them all." Governor Ronald Reagan, in the Sacramento Bee, September 14, 1966 the collapse of three dimensions of reciprocal space on to the one dimension of a powder diffraction pattern the collapse of a three dimensional reciprocal-space grid on to the one dimension of a powder diffraction pattern C = 6,110,118,118, d (Å) a (Å)b d (Å)b s (Å) p (o)p (o) h (o)h (o) npnp 1991 analysis (10) (2K) (4) (fitted) 1.391(18)1.455(12)98 (fixed)38 (fixed)0.838(2) 2011 analysis (2) (5K) (25) (14)99.751(3)41.915(15) $ (9) $ minor “hexagon” orientation has been discovered to show positional disorder

10 Flying the flag for powders... Wright, M c Laughin & Attfield, J. Chem. Soc., Dalton Trans., (2000) Rodriguez-Carvajal, Gonzalez-Calbet, Grenier, Pannetier & Anne Solid State Commun (1987) Single crystal C 60 (SXD, ISIS) McIntyre, Lemee-Cailleau &Wilkinson (ViVALDI, ILL) Physica B (2006)

11 From one dimension to four... the future of structural science? SYNTHESIS/PROCESSING PROPERTY CALCULATION PROPERTY MEASUREMENT ATOMIC UNDERSTANDING OF MECHANISMS DFT/MD MODELLING EXPERIMENT INTERPRETATION BENCHMARKING CALCULATION DIFFRACTION/SPECTROSCOPY/ THERMODYNAMIC CHARACTERISATION

12 From one dimension to four... the future of structural science? Li B LiBH 4 : superionic conductor 7 Li 11 BD 4 : GEM (ISIS) LiBH 4 : DFT-MD PRL (2012) Hydrogen MODF in BH 4 (DFT MD) (ℓ = 5 spherical harmonic fit) Hydrogen MODF in BH 4 (neutron powder diffraction)(ℓ = 5 spherical harmonic fit) Hydrogen MODF in BH 4 (DFT MD)

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