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Title
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Experimental and theoretical study of at high pressure
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Author
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Abstract
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| X rays from the Cornell High Energy Synchrotron Source were used to study the crystal structure of Li3N over a pressure range of 0 to 35 GPa at ambient temperature. Before loading, both the hexagonal D-6h(4) (P6(3)/mmc) and the hexagonal D-6h(1) (P6/mmm) phases were present. At modest pressure, the D-6h(1), structure transforms completely into the D-6h(4) structure. A two-parameter Birch equation was fitted to the data to determine the equation of state (EOS) of the D-6h(4) structure, which is compared with a theoretical equation of state produced by our total-energy calculations in the framework of the local-density approximation. The experimental EOS was then used to determine the change in Gibb's free energy as a function of pressure for Li3N to 35 GPa at ambient temperature. The likelihood of a phase transition to a cubic structure at 35 GPa (as calculated by theory) based on observed optical changes is discussed. [S0163-1829(99)06609-6]. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter. - New York, N.Y., 1978 - 1997
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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New York, N.Y.
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1999
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ISSN
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0163-1829
[print]
1095-3795
[online]
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DOI
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10.1103/PHYSREVB.59.6083
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Volume/pages
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59
:9
(1999)
, p. 6083-6086
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ISI
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000079254300023
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Full text (Publisher's DOI)
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Full text (open access)
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