In this work, we modelled the structure, the compressional behaviour and the physical properties of talc over a wide range of pressure using a quantum mechanical approach based on periodic boundary conditions. We adopted the density functional theory using the B3LYP-D* functional, which includes a correction for the dispersive forces and all-electron Gaussian-type orbitals basis sets. An atomic level description of the athermal pressure-induced structural modification of talc is provided. From the compression results, we obtained the athermal (T = 0 K) bulk modulus (KT0), its first derivative (K′) and the athermal volume at zero pressure (V0) by a third-order Birch-Murnaghan equation with parameters KT0= 56.25 GPa, K′ = 5.66 and V0= 450.34 Å3. The mechanical behaviour is highly anisotropic, as observed by the axial compressibility. The presented data are in very good agreement with recent experimental results obtained by single-crystal neutron and X-ray diffraction experiments. © 2014 Springer-Verlag Berlin Heidelberg
Ulian, G., Tosoni, S., & Valdrè, G. (2014). The compressional behaviour and the mechanical properties of talc [Mg3Si4O10(OH)2]: A density functional theory investigation. PHYSICS AND CHEMISTRY OF MINERALS, 41(8), 639-650.
Citazione: | Ulian, G., Tosoni, S., & Valdrè, G. (2014). The compressional behaviour and the mechanical properties of talc [Mg3Si4O10(OH)2]: A density functional theory investigation. PHYSICS AND CHEMISTRY OF MINERALS, 41(8), 639-650. |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Presenza di un coautore afferente ad Istituzioni straniere: | Si |
Titolo: | The compressional behaviour and the mechanical properties of talc [Mg3Si4O10(OH)2]: A density functional theory investigation |
Autori: | Ulian, G; Tosoni, S; Valdrè, G |
Autori: | TOSONI, SERGIO PAOLO (Secondo) |
Data di pubblicazione: | 2014 |
Lingua: | English |
Rivista: | PHYSICS AND CHEMISTRY OF MINERALS |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1007/s00269-014-0677-x |
Appare nelle tipologie: | 01 - Articolo su rivista |