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关于SiO相变过程中塑性变形机制的新见解。

New insight into the plastic deformation mechanisms during the SiO phase transition process.

作者信息

Wei Zhenlun, Li Yubiao, Li Peiyue, Pan Li, Li Wanqing, Hu Xianglin, Gu Yunxiang

机构信息

School of Resources and Environmental Engineering, Wuhan University of Technology 122, Luoshi Road, Hongshan District Wuhan 430070 Hubei China

Key Laboratory of Green Utilization of Critical Non-metallic Mineral Resources, Ministry of Education Wuhan 430070 Hubei China.

出版信息

RSC Adv. 2024 Feb 19;14(9):6262-6269. doi: 10.1039/d3ra07633d. eCollection 2024 Feb 14.

DOI:10.1039/d3ra07633d
PMID:38375004
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10875730/
Abstract

The removal of lattice impurities is the key to the purification of high-purity quartz (HPQ), especially for the intracell lattice impurities. Generally, the intracell lattice impurities can be migrated to the quartz surface roasting, then removed by acid leaching. In order to reveal the phase transition of quartz during the roasting process, the evolution of structure, bond length, volume, lattice parameter and lattice stress in original, Ti, Al/Li and 4H substituted SiO phases were employed to investigate the mechanisms of plastic deformation based on density functional theory calculations. Results showed that the evolution of bond lengths and volumes were mainly dominated by phase transition, and the interstitial volume in high temperature SiO phases was higher than that in low temperature, indicating that the phase transition from α-quartz to β-cristobalite was beneficial to the migration of interstitial impurities. In addition, the phase transition from α-quartz to β-cristobalite needs to overcome the energy barriers while the phase transition from α-cristobalite to β-cristobalite needs to overcome the lattice stress. This study therefore provides an excellent theoretical basis for the plastic deformation mechanism, for the first time, beneficial to understanding the removal mechanisms of lattice impurities.

摘要

去除晶格杂质是高纯石英（HPQ）提纯的关键，尤其是对于晶体内的晶格杂质。一般来说，晶体内的晶格杂质可以通过焙烧迁移到石英表面，然后通过酸浸去除。为了揭示焙烧过程中石英的相变，基于密度泛函理论计算，利用原始、Ti、Al/Li和4H取代的SiO相的结构、键长、体积、晶格参数和晶格应力的演变来研究塑性变形机制。结果表明，键长和体积的演变主要由相变主导，高温SiO相的间隙体积高于低温相，这表明从α-石英到β-方石英的相变有利于间隙杂质的迁移。此外，从α-石英到β-方石英的相变需要克服能垒，而从α-方石英到β-方石英的相变需要克服晶格应力。因此，本研究首次为塑性变形机制提供了良好的理论基础，有助于理解晶格杂质的去除机制。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/4a8eeb748a65/d3ra07633d-f7.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/50d377454325/d3ra07633d-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/4a8eeb748a65/d3ra07633d-f7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/eccb8db27277/d3ra07633d-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/aa9b005f1781/d3ra07633d-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/dacc0b3a4c8d/d3ra07633d-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/bd43ba0fb21a/d3ra07633d-f4.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/50d377454325/d3ra07633d-f6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/a162/10875730/4a8eeb748a65/d3ra07633d-f7.jpg

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本文引用的文献

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Combined ICP-OES and XPS analysis to evaluate the [AlO] concentration in quartz: limiting the formation temperature of quartz.结合电感耦合等离子体发射光谱法（ICP-OES）和X射线光电子能谱法（XPS）分析来评估石英中[AlO]的浓度：限制石英的形成温度。
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高纯天然石英在热、机械和化学处理过程中水和羟基的结构演变
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