Your browser doesn't support javascript.
loading
A self-consistent approach to describe unit-cell-parameter and volume variations with pressure and temperature.
Angel, Ross; Mazzucchelli, Mattia; Gonzalez-Platas, Javier; Alvaro, Matteo.
Afiliación
  • Angel R; IGG, CNR, Via G. Gradenigo, 6, Padova, Padova I-35131, Italy.
  • Mazzucchelli M; Mainz Institute of Multiscale Modeling and Institute of Geosciences, Johannes-Gutenberg University of Mainz, J.-J.-Becher-Weg 21, Mainz D-55128, Germany.
  • Gonzalez-Platas J; Departamento de Física, Instituto Universitario de Estudios Avanzados en Física Atómica, Molecular y Fotónica (IUDEA), MALTA Consolider Team, Universidad de La Laguna, La Laguna, Tenerife E-38204, Spain.
  • Alvaro M; Department of Earth and Environmental Sciences, University of Pavia, Via A. Ferrata 1, Pavia I-27100, Italy.
J Appl Crystallogr ; 54(Pt 6): 1621-1630, 2021 Dec 01.
Article en En | MEDLINE | ID: mdl-34963762
A method for the self-consistent description of the large variations of unit-cell parameters of crystals with pressure and temperature is presented. It employs linearized versions of equations of state (EoSs) together with constraints to ensure internal consistency. The use of polynomial functions to describe the variation of the unit-cell angles in monoclinic and triclinic crystals is compared with the method of deriving them from linearized EoSs for d spacings. The methods have been implemented in the CrysFML Fortran subroutine library. The unit-cell parameters and the compressibility and thermal expansion tensors of crystals can be calculated from the linearized EoSs in an internally consistent manner in a new utility in the EosFit7c program, which is available as freeware at http://www.rossangel.net.
Palabras clave
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Appl Crystallogr Año: 2021 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Appl Crystallogr Año: 2021 Tipo del documento: Article País de afiliación: Italia Pais de publicación: Estados Unidos