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The bulk modulus of ThO2: an experimental and theoretical study
The chemistry of actinide oxides is a complex field, with complications stemming from non-stoichiometry and often from self-damage resulting from decay of radioactive isotopes. Interest in thorium dioxide is not confined to its use as a nuclear material, but also as a solid-state electrolyte and it...
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Published in: | Journal of alloys and compounds 2004-11, Vol.381 (1-2), p.37-40 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The chemistry of actinide oxides is a complex field, with complications stemming from non-stoichiometry and often from self-damage resulting from decay of radioactive isotopes. Interest in thorium dioxide is not confined to its use as a nuclear material, but also as a solid-state electrolyte and it is traditionally used in fluorescent tubes. In view of the large scatter in the literature, we have re-evaluated the high-pressure behaviour and the bulk modulus of thorium dioxide, experimentally using high-pressure X-ray diffraction (XRD) in conjunction with synchrotron radiation. To compare with the experimental measurements, theoretical calculations were performed using the full-potential linear muffin-tin orbital method (FP-LMTO) together with the local density approximation (LDA) as well as the generalised gradient approximation (GGA). The experimental value for the bulk modulus is found to be 195.3 - 2.0 GPa, which compares well with the calculated value of 198 GPa obtained by using the generalised gradient approximation to the exchange correlation potential. |
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ISSN: | 0925-8388 1873-4669 |
DOI: | 10.1016/j.jallcom.2004.04.099 |