Physics
Scientific paper
Dec 2010
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2010agufmmr11c1890b&link_type=abstract
American Geophysical Union, Fall Meeting 2010, abstract #MR11C-1890
Physics
[3672] Mineralogy And Petrology / Planetary Mineralogy And Petrology, [5422] Planetary Sciences: Solid Surface Planets / Ices, [5460] Planetary Sciences: Solid Surface Planets / Physical Properties Of Materials, [5470] Planetary Sciences: Solid Surface Planets / Surface Materials And Properties
Scientific paper
Bischofite, MgCL2.6H2O is a marine evaporite that may be present also on or inside icy satellites. It has a monoclinic structure formed of [Mg(H2O)6]2- octahedral cations and individual chlorine ions. The structure is quasihexagonal with a distorted hexagonal-close packed arrangement of the two structural groups. . This structure has C2/m space group. First-principles calculations based on density functional perturbation theory indicate the presence of unstable imaginary phonon modes in the zone-center. They are characterized by 153i cm-1 and 57i cm-1 imaginary wavenumbers. Both these modes correspond to tilting of the water molecules. We then investigate these lattice instabilities and find a new structure that is present at low temperatures. The phase transition to this new structure involves the break of the symmetry with the loss of the m symmetry plane and of the inversion center. The new structure is polar with C2 space group.
Bobocioiu E.
Caracas Razvan
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