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Equation of state and phase transition of deuterated ammonia monohydrate (ND3·D2O) measured by high-resolution neutron powder diffraction up to 500 MPa

J. Chem. Phys. 131, 154503 (2009); doi:10.1063/1.3245858

Published 16 October 2009

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A. Dominic Fortes,1,2 Emmanuelle Suard,3 Marie–Hélène Lemée-Cailleau,3 Christopher J. Pickard,4 and Richard J. Needs5
1Centre for Planetary Sciences at UCL/Birkbeck, Gower Street, London WC1E 6BT, United Kingdom
2Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
3Institut Laue-Langevin, BP156, 38042 Grenoble, Cedex 9, France
4Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
5Department of Physics, Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, Cambridge CB3 0HE, United Kingdom
We describe the results of a neutron powder diffraction study of perdeuterated ammonia monohydrate (AMH, ND3·D2O) carried out in the range 102<P<502  MPa at T=180  K using the D2B high-resolution diffractometer at the Institut Laue-Langevin. This paper reports observations of the phase transformation from the low-pressure P212121 phase (AMH I) to the high-pressure Pbca phase (AMH II) at 351 MPa, and measurements which have allowed us to determine the volumetric and axial incompressibilities of both polymorphs. At 180 K, the fitted third order Birch–Murnaghan equation of state of AMH I has parameters, V0=248.00(2)  Å3, K0=7.33(3)  GPa with the first pressure derivative of K0 fixed at the value obtained in ab initio calculations, ([partial-derivative]K0/[partial-derivative]P)T=K<sub>0</sub><sup>[prime]</sup>=5.3; the implied value of the second derivative is therefore ([partial-derivative]2K0/[partial-derivative]P2)T=K<sub>0</sub><sup>[double-prime]</sup>=−0.94(1)  GPa−1. At 351 MPa, we observed that the transition from AMH I to AMH II occurred over a period of 90 min, with an associated reduction in molar volume of 4.6% and an increase in the incompressibility of 19.6%. ©2009 American Institute of Physics
History: Received 26 June 2009; accepted 20 September 2009; published 16 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/154503/1
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KEYWORDS and PACS

Keywords
PACS
  • 64.30.-t
    Equations of state of specific substances
  • 61.66.Fn
    Crystal structure of specific inorganic compounds
  • 62.20.F-
    Deformation and plasticity of solids
  • 81.40.Lm
    Deformation, plasticity, and creep
  • 64.70.kt
    Solid-solid transitions in molecular crystals
  • 62.50.-p
    High-pressure effects in solids and liquids
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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