Theoretical infrared signature of OH defects ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
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
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
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
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 >
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
CNRS
INRAE
ENSCL
Collections :
Research team(s) :
Matériaux Terrestres et Planétaires
Submission date :
2024-08-09T13:58:53Z
2024-08-20T13:36:09Z
2024-08-20T13:36:09Z
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