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Journal of Chemical Physics / Volume 128 / Issue 7 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 128, 074706 (2008); http://dx.doi.org/10.1063/1.2837809 (10 pages)

On the pressure-induced loss of crystallinity in orthophosphates of zinc and calcium

Dmitry Shakhvorostov1, Martin H. Müser1, Nicholas J. Mosey2, David J. Munoz–Paniagua3, Gavin Pereira4, Yang Song4, Masoud Kasrai4, and Peter R. Norton4

1Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7, Canada
2Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA
3National Institute for Nanotechnology, Edmonton, Alberta T6G 2M9, Canada
4Department of Chemistry, University of Western Ontario, London, Ontario N6A 5B7, Canada

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(Received 12 October 2007; accepted 4 January 2008; published online 20 February 2008)

A recently suggested mechanism for the stress memory of various metal phosphates is investigated experimentally. Based on first-principles simulations [ N. J. Mosey et al., Science 307, 1612 (2005) ], it had been argued that atoms with flexible coordination, such as zinc or heavy-metal cations, act as network-forming agents, undergoing irreversible pressure-induced changes in bonding that lead to increased connectivity between phosphate anions. In the present study, orthophosphates of zinc and calcium were exposed to high pressures on surfaces and in diamond anvil cells. An additional set of first-principles simulations was accomplished on α-orthophosphate of zinc, which suggested that this material was already cross-linked before compression but that it nevertheless underwent a reversible coordination change under pressure in agreement with the experimental results presented here. Raman spectra indicate an irreversible, pressure-induced loss of long-range crystallinity. The pressures required to induce these changes are around 7 GPa for the zinc phosphates, while they are close to 21 GPa for the calcium phosphates. Hydrogenation of the metal phosphate lowers the threshold pressure by approximately 2–3 GPa in both cases. Moreover, α-orthophosphate of zinc could be partially amorphisized under nonisotropic pressure on copper foils.

© 2008 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
    1. Simulation details
    2. Experimental details
      1. Raman spectroscopy and diamond anvil cell technique
      2. XPS
      3. XANES
      4. XRD
  3. COMPUTATIONAL RESULTS
  4. RAMAN RESULTS
    1. Nonhydrogenated zinc phosphates
    2. Hydrogenated zinc phosphates
    3. Calcium phosphates
  5. XRD
  6. XANES AND XPS
  7. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, calcium compounds, high-pressure effects, hydrogenation, Raman spectra, stress effects, thin films, zinc compounds

PACS

  • 62.50.-p

    High-pressure effects in solids and liquids

  • 78.30.Hv

    Other nonmetallic inorganics

  • 68.60.Bs

    Mechanical and acoustical properties

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.2837809

PUBLICATION DATA

ISSN

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

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    N. J. Mosey, T. K. Woo, and M. H. Müser, Phys. Rev. B 72, 054124 (2005).


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