Advanced

A combined study of the equation of state of monazite-type lanthanum orthovanadate using in situ high-pressure diffraction and ab initio calculations.

Ermakova, Olga; López-Solano, Javier; Minikayev, Roman; Carlson, Stefan LU ; Kamińska, Agata; Głowacki, Michał; Berkowski, Marek; Mujica, Andrés; Muñoz, Alfonso and Paszkowicz, Wojciech (2014) In Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials 70(Pt 3). p.533-538
Abstract
Lanthanum orthovanadate (LaVO4) is the only stable monazite-type rare-earth orthovanadate. In the present paper the equation of state of LaVO4 is studied using in situ high-pressure powder diffraction at room temperature, and ab initio calculations within the framework of the density functional theory. The parameters of a second-order Birch-Murnaghan equation of state, i.e. those fitted to the experimental and theoretical data, are found to be in perfect agreement - in particular, the bulk moduli are almost identical, with values of 106 (1) and 105.8 (5) GPa, respectively. In agreement with recent reported experimental data, the compression is shown to be anisotropic. Its nature is comparable to that of some other monazite-type compounds.... (More)
Lanthanum orthovanadate (LaVO4) is the only stable monazite-type rare-earth orthovanadate. In the present paper the equation of state of LaVO4 is studied using in situ high-pressure powder diffraction at room temperature, and ab initio calculations within the framework of the density functional theory. The parameters of a second-order Birch-Murnaghan equation of state, i.e. those fitted to the experimental and theoretical data, are found to be in perfect agreement - in particular, the bulk moduli are almost identical, with values of 106 (1) and 105.8 (5) GPa, respectively. In agreement with recent reported experimental data, the compression is shown to be anisotropic. Its nature is comparable to that of some other monazite-type compounds. The softest compression direction is determined. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials
volume
70
issue
Pt 3
pages
533 - 538
publisher
Wiley-Blackwell
external identifiers
  • wos:000342899300001
  • pmid:24892600
  • scopus:84902103289
ISSN
2052-5206
DOI
10.1107/S2052520614010816
language
English
LU publication?
yes
id
728e3c3e-c7bb-42b5-bb34-39649b6ff97a (old id 4529335)
date added to LUP
2014-07-08 13:45:10
date last changed
2017-08-20 03:16:45
@article{728e3c3e-c7bb-42b5-bb34-39649b6ff97a,
  abstract     = {Lanthanum orthovanadate (LaVO4) is the only stable monazite-type rare-earth orthovanadate. In the present paper the equation of state of LaVO4 is studied using in situ high-pressure powder diffraction at room temperature, and ab initio calculations within the framework of the density functional theory. The parameters of a second-order Birch-Murnaghan equation of state, i.e. those fitted to the experimental and theoretical data, are found to be in perfect agreement - in particular, the bulk moduli are almost identical, with values of 106 (1) and 105.8 (5) GPa, respectively. In agreement with recent reported experimental data, the compression is shown to be anisotropic. Its nature is comparable to that of some other monazite-type compounds. The softest compression direction is determined.},
  author       = {Ermakova, Olga and López-Solano, Javier and Minikayev, Roman and Carlson, Stefan and Kamińska, Agata and Głowacki, Michał and Berkowski, Marek and Mujica, Andrés and Muñoz, Alfonso and Paszkowicz, Wojciech},
  issn         = {2052-5206},
  language     = {eng},
  number       = {Pt 3},
  pages        = {533--538},
  publisher    = {Wiley-Blackwell},
  series       = {	Acta Crystallographica. Section B: Structural Science, Crystal Engineering and Materials },
  title        = {A combined study of the equation of state of monazite-type lanthanum orthovanadate using in situ high-pressure diffraction and ab initio calculations.},
  url          = {http://dx.doi.org/10.1107/S2052520614010816},
  volume       = {70},
  year         = {2014},
}