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

<p><span style="font-size:12.04px">The dataset contains raw and processed data that was used to prepare the following article: </span><span style="font-size:12.04px"><br />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-w</span></p><p><span style="font-size:12.04px">Dataset contains experimental and simulation data for the samples of Bi2O3-Al2O3-SiO2 glass-ceramics with grains of δ , β , (δ &#43; γ) and (β &#43; γ) type Bi2O3 crystalline phases.</span></p><p><span style="font-size:12.04px">Dataset contains DSC traces of the samples δ , β , (δ &#43; γ) and (β &#43; γ) acquired </span><span style="font-size:12.04px">upon cooling from room temperature down to −175 °C with a cooling </span><span style="font-size:12.04px">rate 3 °C/min using Thermal Analysis Q2000 calorimeter. </span><span style="font-size:12.04px">The samples were packed in aluminum pots covered by </span><span style="font-size:12.04px">a lid and measured under a flow of helium.</span></p><p><span style="font-size:12.04px">In-situ low-temperature X-ray diffraction patterns were collected using Cu-Kα radiation, filtered by a focusing X-ray mirror </span><span style="font-size:12.04px">using a Panalytical Empyrean Series 2 diffractometer, and </span><span style="font-size:12.04px">equipped with a PIXcel3D detector. The measurement was </span><span style="font-size:12.04px">conducted in transmission geometry for angles 20 to 60°, with the powder loaded </span><span style="font-size:12.04px">into the glass borosilicate capillary. Low-temperature measurements </span><span style="font-size:12.04px">were performed using an Oxford Cryostream 800 S </span><span style="font-size:12.04px">cooler system supplied with liquid nitrogen stream over the </span><span style="font-size:12.04px">temperature range from room temperature to −175 °C (ca. </span><span style="font-size:12.04px">100 K).</span></p><p><span style="font-size:12.04px">Molecular dynamics (MD) simulations were carried out </span><span style="font-size:12.04px">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.</span></p>

本数据集包含用于撰写以下学术论文的原始与预处理数据：
M. Nowagiel、J.E. Garbarczyk、M. Wasiucionek、P. Keblinski、T.K. Pietrzak：《受限三氧化二铋晶相的结构稳定性——低温实验与计算研究》，《应用物理学A（Applied Physics A）》，130:890（2024），DOI: 10.1007/s00339-024-07991-w。

本数据集包含含δ、β、(δ+γ)及(β+γ)型三氧化二铋晶相晶粒的Bi₂O₃-Al₂O₃-SiO₂系微晶玻璃样品的实验与模拟数据。

本数据集包含δ、β、(δ+γ)及(β+γ)型样品的差示扫描量热（DSC, Differential Scanning Calorimetry）曲线：测试采用Thermal Analysis Q2000量热仪，以3 ℃/min的降温速率从室温冷却至-175 ℃；样品封装于加盖铝坩埚中，并在氦气气流氛围下完成测量。

原位低温X射线衍射（XRD, X-ray Diffraction）图谱采集方案如下：使用搭载PIXcel3D探测器的帕纳科（Panalytical）Empyrean Series 2型X射线衍射仪，以Cu Kα射线作为辐射源并搭配聚焦X射线镜进行滤波；测试采用透射几何模式，衍射角范围为20°至60°，粉末样品装填于硼硅酸盐玻璃毛细管中；低温测试通过Oxford Cryostream 800 S制冷系统完成，该系统以液氮为冷媒，控温区间覆盖室温至-175 ℃（约100 K）。

本数据集依据《应用物理学A（Applied Physics A）》130:890（2024）中所述方法，采用LAMMPS软件完成分子动力学（MD, Molecular Dynamics）模拟。数据集包含通过里特维尔德（Rietveld）精修法分析得到的实验δ型Bi₂O₃样品的晶胞参数，以及MD模拟制备的δ型Bi₂O₃样品的晶胞参数。