Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition-Reference-Cited by-同舟云学术

Katoite under pressure: an ab initio investigation of its structural, elastic and vibrational properties sheds light on the phase transition

Published:2015 Issue:4 Volume:17 Page:2660-2669
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Erba Alessandro¹²³⁴,Navarrete-López Alejandra M.¹²³⁴⁵,Lacivita Valentina⁶⁷⁸⁹¹⁰,D'Arco Philippe⁶⁷¹¹¹²¹³,Zicovich-Wilson Claudio M.⁵¹⁴¹⁵¹⁶

Affiliation:

1. Dipartimento di Chimica and Centre of Excellence Nanostructured Interfaces and Surfaces (NIS)

2. Università di Torino

3. IT-10125 Torino

4. Italy

5. Facultad de Ciencias

6. Sorbonne Universités

7. UPMC Univ Paris 06

8. Institut Calcul et Simulation (ICS)

9. Paris

10. France

11. UMR 7193

12. Institut des Sciences de la Terre Paris (ISTeP)

13. F-75005 Paris

14. Universidad Autónoma del Estado de Morelos

15. 62209 Cuernavaca (Morelos)

16. Mexico

Abstract

Structural, elastic and vibrational properties of the katoite hydrogarnet are investigated as a function of pressure, up to 65 GPa, with an ab initio simulation. A group-subgroup phase transition is found to occur in the 5–15 GPa range of pressure.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CP/C4CP04414B

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