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.

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