晶体结构和P-T SrC O 和 BaC O 的相图
Dinara N Sagatova1,2, Pavel N Gavryushkin1,2, Nursultan E Sagatov1,2
1Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, Novosibirsk, Russia.
Journal of computational chemistry
|August 23, 2023
概括
使用计算方法发现了新的和碳酸盐结构. 焦炭酸结构在高压下稳定,在极端条件下揭示了材料科学的新见解.
科学领域:
- 材料科学 材料科学 材料科学
- 固态化学 固态化学
- 计算物理 计算物理
背景情况:
- 碳酸 (SrCO3) 和碳酸 (BaCO3) 是重要的无机化合物.
- 了解它们在高压下的结构行为对于各种应用至关重要.
研究的目的:
- 探索SrCO3和BaCO3.3的新稳定的晶体结构.
- 研究它们在高压 (0-100 GPa) 下的稳定性和相变.
主要方法:
- 密度函数理论 (DFT) 的计算.
- 晶体结构预测算法.
- 热力学稳定性分析.
主要成果:
- 发现火碳酸盐结构 (SrCO3-X) 对SrCO3和BaCO3都具有热力学稳定性.
- SrCO3-X在10 GPa以上是稳定的,BaCO3-X在5 GPa以上是稳定的,这标志着焦炭酸盐的新低压稳定性极限.
- 在 SrCO3 中的多态转换被确定为 40 GPa (到 SrCO3-Y) 和 90 GPa (到 SrCO3-Z).
- 在34 GPa时BaCO3-X分解为BaCO3和CO,没有多态过渡.
结论:
- 焦炭酸结构代表了高压下SrCO3和BaCO3的稳定阶段.
- 高压会引起显著的结构变化,包括SrCO3中的多态转变和BaCO3.3中的分解.
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