稳定性和物理性质的变态稳定性Ba-Si酸盐
Romain Viennois1, Régis Debord2, Adrien Moll1
1ICGM, Univ Montpellier, CNRS, ENSCM, 34095 Montpellier, France.
Inorganic chemistry
|March 13, 2024
概括
-类酸盐,特别是I型Ba8Si46和IX型Ba24Si100,在高压和高温下表现出增强的稳定性. 的存在显著改善了IX型酸盐的机械性能和稳定性.
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:
- -聚合物是类似子的结构,在热电材料中具有潜在的应用.
- 了解它们在不同压力和温度下的稳定性对于材料设计和应用至关重要.
研究的目的:
- 研究Ba-Si酸盐的压力和温度稳定性,重点研究I型Ba8Si46和IX型Ba24Si100.
- 阐明影响酸盐稳定性的因素,包括合和电子/振动贡献.
主要方法:
- 密度函数理论 (DFT) 计算用于理论稳定性分析.
- 高压,高温合成,热量测量和X射线衍射实验用于实验验证.
- 现场和现场同步射线X射线衍射以确定P-T相图.
主要成果:
- I型Ba8Si46和BaSi6在压力上升时显示出增加的稳定性.
- 第九型Ba24Si100由于电子和振动效应,在1-2GPa时变得稳定.
- 在第九型酸盐中加入,显著提高了稳定性和机械性能.
- I型和IX型酸盐在室内压力和氧化条件下稳定至分别560°C和600°C.
结论:
- -类酸盐,特别是第九类酸盐,在高压和高温下表现出显著的稳定性.
- 这项研究提供了对P-T阶段图和这些酸盐的稳定性极限的全面了解.
- 这些发现表明,在高温和高压应用中,Ba-Si酸盐具有潜在的潜力,并且还报告了类型IX的热电特性.
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