Titre :

High-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction

Auteur(s) :

Bouibes, A. [Auteur]
Laboratoire de Génie Civil et Géo-Environnement (LGCgE) - ULR 4515 [LGCgE]
Zaoui, Ali [Auteur]
Université de Lille
Laboratoire de Génie Civil et Géo-Environnement (LGCgE) - ULR 4515 [LGCgE]

Titre de la revue :

Scientific Reports

Pagination :

5172

Éditeur :

Nature Publishing Group

Date de publication :

2014-12-17

ISSN :

2045-2322

Discipline(s) HAL :

Sciences de l'ingénieur [physics]/Génie civil
Physique [physics]/Physique [physics]/Physique Atomique [physics.atom-ph]
Physique [physics]/Physique Quantique [quant-ph]
Sciences de l'ingénieur [physics]/Matériaux

Résumé en anglais : [en]

Abstract The high-pressure behavior of zinc carbonate ZnCO 3 has been investigated using universal structure prediction method together with the density functional theory. In order to explore all possible structures under ...
Lire la suite >Abstract The high-pressure behavior of zinc carbonate ZnCO 3 has been investigated using universal structure prediction method together with the density functional theory. In order to explore all possible structures under pressure, separate calculations at high pressure are done here with increasing number of formula units in the unit cell. Two pressures induced phase transitions were considered. The first one occurs at 78 GPa and the second one at 121 GPa. The most stable ZnCO 3 at ambient condition corresponds to the space group R-3c (phase I), which is in favorable agreement with experiment. The structure with C2/m space group (phase II) becomes stable between 78 GPa and 121 GPa. Finally, the structure with the space group P2 1 2 1 2 1 (phase III) becomes the most stable when the pressure achieves 121 GPa. Some mechanical properties of R-3c structure were –additionally- calculated and compared with the experimental and previous theoretical data. The resulting behaviors support our findings and confirm the obtained phase transition. Besides, from the analysis of the electronic charge density it comes that at 78 GPa, new bond between oxygen and zinc is formed, what is likely the main cause behind the phase transition.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Collections :

• Laboratoire Génie Civil et géo-Environnement (LGCgE) - ULR 4515

Source :

Harvested from HAL

Date de dépôt :

2025-02-26T09:27:07Z