Title :

Theoretical infrared signature of OH defects in Fe3+, Cr3+ and Al3+-doped enstatite

Author(s) :

Balan, Etienne [Auteur]
Institut de minéralogie, de physique des matériaux et de cosmochimie [IMPMC]
Ingrin, Jannick [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Physics and Chemistry of Minerals

Abbreviated title :

Phys Chem Minerals

Volume number :

51

Publisher :

Springer Science and Business Media LLC

Publication date :

2024-07-20

ISSN :

0342-1791

English keyword(s) :

Enstatite
FTIR spectroscopy
OH defects
Ab initio modeling

HAL domain(s) :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Physique [physics]/Physique [physics]/Géophysique [physics.geo-ph]
Physique [physics]/Astrophysique [astro-ph]
Planète et Univers [physics]/Astrophysique [astro-ph]
Planète et Univers [physics]/Sciences de la Terre

English abstract : [en]

The infrared spectroscopic properties of selected defects involving one proton and one nearby M3+ (M=Al, Cr, Fe) substitution in orthoenstatite are investigated by first-principles calculations. Based on the theoretical ...
Show more >The infrared spectroscopic properties of selected defects involving one proton and one nearby M3+ (M=Al, Cr, Fe) substitution in orthoenstatite are investigated by first-principles calculations. Based on the theoretical results, the absorption bands experimentally observed on synthetic samples with high crystalline quality and low doping levels can be assigned to specific defect configurations. Most of them correspond to Mg vacancies at M2 sites locally compensated by one proton and one M3+ cation at a nearby M1 site. This confirms that the M3+ + H+ = 2 Mg2+ exchange mechanism is the dominant hydrogen incorporation mechanism at the lowest concentration levels in doped enstatite. At higher concentration levels, more complex incorporation mechanisms could become dominant in Al-bearing samples.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Matériaux Terrestres et Planétaires

Submission date :

2024-08-09T13:58:53Z
2024-08-20T13:36:09Z