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Interatomic potential for the structure and energetics of tetrahedrally coordinated silica polymorphs

机译:四面体配位二氧化硅多晶型物的结构和能量的原子间电势

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摘要

We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α- and β-quartz, α- and β-cristobalite, β-tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.
机译:我们介绍了针对四面体二氧化硅优化的多体固定电荷电势。该电势用于研究六种四面体配位的二氧化硅多晶型物(α-和β-石英,α-和β-方石英,β-鳞石英和堇青石)的晶体结构和高能。发现不同相的结构参数被很好地再现。最重要的是,二氧化硅多晶型物的基态被正确再现。将该结果与先前的电子结构计算以及其他经验潜力的结果进行比较。

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