Theoretical Study of Pressure-Induced Phase Transitions in Sb2S3, Bi2S3, and Sb2Se3

EL da Silva, MC Santos, P Rodríguez-Hernández… - Crystals, 2023 - mdpi.com
We report an ab initio study of Sb2S3, Sb2Se3, and Bi2S3 sesquichalcogenides at
hydrostatic pressures of up to 60 GPa. We explore the possibility that the C2/m, C2/c, the …

Phase transitions beyond post-perovskite in NaMgF3 to 160 GPa

R Dutta, E Greenberg… - Proceedings of the …, 2019 - National Acad Sciences
Neighborite, NaMgF3, is used as a model system for understanding phase transitions in
ABX3 systems (eg, MgSiO3) at high pressures. Here we report diamond anvil cell …

[PDF][PDF] Correction and integration of solid-angle data from the azimuthally resolving 2D detector at ID06-LVP, ESRF

WA Crichton, J Kieffer, P Wattecamps… - Journal of …, 2023 - journals.iucr.org
The unique diffraction geometry of ESRF beamline ID06-LVP offers continuous static 2D or
azimuthally resolving data collections over all accessible solid angles available to the …

The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

C Jakymiw, L Vočadlo, DP Dobson, E Bailey… - Physics and Chemistry …, 2018 - Springer
ABF 3 compounds have been found to make valuable low-pressure analogues for high-
pressure silicate phases that are present in the Earth's deep interior and that may also occur …

[HTML][HTML] Raman spectroscopic insights into the transition to the post-post-perovskite phase in NaZnF3

SB Pillai, A Dziarnowska, Z Mazej… - Journal of Physics and …, 2024 - Elsevier
The phase transition sequence of perovskite materials is an important subject in numerous
fields ranging from geophysics to material science. The fluoride NaZnF 3, adopting the …

Structural, vibrational, and elastic properties of yttrium orthoaluminate nanoperovskite at high pressures

MA Hernández-Rodríguez… - The Journal of …, 2017 - ACS Publications
The structural and vibrational properties of nanocrystalline yttrium orthoaluminate perovskite
(YAlO3) under compression have been experimentally studied. Experimental results have …

Hydrostatic pressure induced structural phase transition and mechanical properties of fluoroperovskite

H Cheng, AJ Mao, XR Cheng, H Tian… - Journal of Physics …, 2019 - iopscience.iop.org
We perform the first-principles calculations combined with the particle swarm optimization
algorithm to investigate the high-pressure phase diagrams of Na F 3 (= Mn, Ni, Zn). Two …

Deformation of NaCoF perovskite and post-perovskite up to 30 GPa and 1013 K: implications for plastic deformation and transformation mechanism

JP Gay, L Miyagi, S Couper, C Langrand… - European journal of …, 2021 - ejm.copernicus.org
Texture, plastic deformation, and phase transformation mechanisms in perovskite and post-
perovskite are of general interest for our understanding of the Earth's mantle. Here, the …

[HTML][HTML] Benefit of high-pressure structure on sodium transport properties: Example with NaFeF3 post-perovskite

K Lemoine, A Wizner, S Auguste, JM Grenèche… - Open Ceramics, 2021 - Elsevier
In the search of promising Na-ion cathode materials, high-pressure synthesis method was
applied to obtain sodium iron fluoride NaFeF 3 with the post-perovskite lamellar structure. A …

Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression

EL da Silva, JM Skelton… - arXiv preprint arXiv …, 2019 - arxiv.org
We report a theoretical study of Sb2S3, Sb2Se3 and Bi2S3 sesquichalcogenides at
hydrostatic pressures up to 60 GPa. We explore the possibility that the R-3m, C2/m, C2/c …