Structure stability of confined bismuth sesquioxide phases – low-temperature experimental and computational studies - data

Name: Structure stability of confined bismuth sesquioxide phases – low-temperature experimental and computational studies - data
Creator: Warsaw University of Technology
Published: 2025-10-01 13:46:18
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DataCite Commons2025-10-01 更新2026-05-04 收录

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The dataset contains raw and processed data that was used to prepare the following article: M. Nowagiel, J.E. Garbarczyk, M. Wasiucionek, P. Keblinski, T.K. Pietrzak: Structure stability of confined bismuth sesquioxide phases – low-temperature experimental and computational studies. Applied Physics A 130:890 (2024). DOI: 10.1007/s00339-024-07991-wDataset contains experimental and simulation data for the samples of Bi2O3-Al2O3-SiO2 glass-ceramics with grains of δ , β , (δ + γ) and (β + γ) type Bi2O3 crystalline phases.Dataset contains DSC traces of the samples δ , β , (δ + γ) and (β + γ) acquired upon cooling from room temperature down to −175 °C with a cooling rate 3 °C/min using Thermal Analysis Q2000 calorimeter. The samples were packed in aluminum pots covered by a lid and measured under a flow of helium.In-situ low-temperature X-ray diffraction patterns were collected using Cu-Kα radiation, filtered by a focusing X-ray mirror using a Panalytical Empyrean Series 2 diffractometer, and equipped with a PIXcel3D detector. The measurement was conducted in transmission geometry for angles 20 to 60°, with the powder loaded into the glass borosilicate capillary. Low-temperature measurements were performed using an Oxford Cryostream 800 S cooler system supplied with liquid nitrogen stream over the temperature range from room temperature to −175 °C (ca. 100 K).Molecular dynamics (MD) simulations were carried out using LAMMPS software according to the method described in Applied Physics A 130:890 (2024). The dataset includes unit cell parameters for delta-type Bi2O3 sample from experiment (analyzed using Rietveld method) and for delta-Bi2O3 sample prepared in MD simulation.

提供机构：

Warsaw University of Technology

创建时间：

2025-10-01