Publication
Title
Experimental and theoretical study of $Li_{3}N$ at high pressure
Author
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].
Language
English
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Publication
Lancaster, Pa : 1999
ISSN
1098-0121 [print]
1550-235X [online]
Volume/pages
59 :9 (1999) , p. 6083-6086
ISI
000079254300023
Full text (Publisher's DOI)
Full text (open access)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address