对稀土氧酸盐的初始稳定性预测和 (III) 阶段的实验确认
Edric X Wang1,2, Sergey V Ushakov3, Ligen Wang1
1School for Engineering of Matter, Transport and Energy, Arizona State University, Tempe, AZ 85287.
概括
本研究使用DFT模拟稀土氧酸盐稳定性,预测RE3PO7化合物的相稳定性. 实验合成证实了氧化酸盐的形成,这表明在材料科学和地热学中有应用.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算材料科学科学 计算材料科学
背景情况:
- 稀土氧酸盐 (RE氧酸盐) 是一种具有潜在应用的多种类型的化合物.
- 了解它们的相位稳定性对于材料设计和预测地质过程至关重要.
- 之前的研究已经在这个家族中建立了多个固体几何学和结构.
研究的目的:
- 为了建模RE3PO7相的热力学稳定性.
- 为了研究 DFT 函数和温度对相位稳定性的影响.
- 通过实验证实特定氧酸盐的形成和结构.
主要方法:
- 使用GGA-PBE和r2SCAN函数进行密度函数理论 (DFT) 计算.
- 模拟RE3PO7相对于稀土氧化物和正形酸盐的稳定性.
- 激光化莫纳 (CePO4) 以合成和表征氧化.
主要成果:
- DFT对RE3PO7相稳定性的预测在各个功能上都是一致的.
- RE3PO7相 (La-Dy) 在0K稳定,观察到结构转变.
- 实验合成证实了Ce3(PO4) O3的形成,揭示了它的单临床结构和细胞参数.
结论:
- 格子振动稳定了Y,Ho和Er的RE3PO7相在高温下.
- 该研究证实了RE家族中氧化酸盐成员的存在.
- 结果表明在功能性材料中的潜在应用以及对极端条件下的莫纳石行为的洞察.
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