RT info:eu-repo/semantics/article
T1 High-pressure structural, elastic, and thermodynamic properties of zircon-type HoPO4 and TmPO4
A1 Gomis, O.
A1 Lavina, B.
A1 Rodríguez-Hernández, P.
A1 Muñoz, A.
A1 Errandonea, R.
A1 Errandonea, D.
A1 Bettinelli, M.
K1 Zirconio
K1 Ortofosfatos
K1 Propiedades elásticas
K1 Ecuación de estado
K1 Cálculos ab initio
K1 Difracción de rayos X
K1 Alta presión
AB Zircon-type HoPO4 and TmPO4 have been studied by single-crystal x-ray diffraction and ab initio calculations. We report information on the influence of pressure on the crystal structure, and on the elastic and thermodynamic properties. The equation of state for both compounds is accurately determined. We have also obtained information on the polyhedral compressibility which is used to explain the anisotropic axial compressibility and the bulk compressibility. Both compounds are ductile and more resistive to volume compression than to shear deformation at all pressures. Furthermore, the elastic anisotropy is enhanced upon compression. Finally, the calculations indicate that the possible causes that make unstable the zircon structure are mechanical instabilities and the softening of a silent B1u mode.
PB IOP Publishing
SN 0953-8984
YR 2017
FD 2017
LK http://riull.ull.es/xmlui/handle/915/4493
UL http://riull.ull.es/xmlui/handle/915/4493
LA en
DS Repositorio institucional de la Universidad de La Laguna
RD 20-nov-2024