对SiO2相过渡过程中塑性变形机制的新见解
Zhenlun Wei1, Yubiao Li1,2, Peiyue Li3,4
1School of Resources and Environmental Engineering, Wuhan University of Technology 122, Luoshi Road, Hongshan District Wuhan 430070 Hubei China yubiao.li@whut.edu.cn.
RSC advances
|February 20, 2024
概括
净化高纯度石英 (HPQ) 涉及到去除网格杂质. 烤导致SiO2的相变,有助于杂质的迁移和去除,这对于HPQ生产至关重要.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 固态物理 固态物理
背景情况:
- 在生产高纯度石英 (HPQ) 时,去除格子杂质至关重要.
- 石英中的细胞内杂质通常通过烤,然后通过酸洗来去除.
- 了解烤过程中的相变是优化杂质去除的关键.
研究的目的:
- 研究石英在烤过程中的相位过渡机制.
- 阐明结构演变在塑料变形和杂质迁移中的作用.
- 为改善HPQ中的格子杂质去除提供理论基础.
主要方法:
- 使用密度函数理论 (DFT) 的计算.
- 该研究分析了结构演变,键长,体积,格子参数和各种替代SiO2阶段的应力.
- 计算的重点是原始,Ti4+,Al3+/Li+和4H+替代的SiO2相.
主要成果:
- 阶段过渡显著影响SiO2.2中键长度和体积的演变.
- 在高温SiO2相 (例如β-克里斯托巴利特) 中,较高的间歇体积促进了杂质迁移.
- 从α-石英到β-克里斯托巴莱特的过渡需要克服能量障碍,而从α-克里斯托巴莱特到β-克里斯托巴莱特的过渡需要晶格应力.
结论:
- 从α-石英到β-cristobalite的相位过渡对间位杂质迁移有好处.
- 了解这些相变提供了对石英塑性变形机制的洞察.
- 这项研究为提高高纯度石英制造中的格子杂质去除策略提供了理论基础.
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