Title
Experimental and theoretical study of <tex>$Li_{3}N$</tex> at high pressure
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
59(1999) :9 , p. 6083-6086
ISSN
1098-0121
1550-235X
ISI
000079254300023
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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].
Full text (open access)
https://repository.uantwerpen.be/docman/irua/4c9206/4852.pdf
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