Title Experimental and theoretical study of $Li_{3}N$ at high pressure Author Ho, Allen C. Granger, Maurice K. Ruoff, Arthur L. van Camp, P.E. van Doren, V.E. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 1999 Lancaster, Pa , 1999 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 E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000079254300023&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000079254300023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000079254300023&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle