Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases.,Acta Crystallographica Section B

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Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-06-08 , DOI: 10.1107/s2052520620005727
Maxim A Visotin ₁ , I A Tarasov ₁ , A S Fedorov ₁ , S N Varnakov ₁ , S G Ovchinnikov ₁

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A pure crystallogeometrical approach is proposed for predicting orientation relationships, habit planes and atomic structures of the interfaces between phases, which is applicable to systems of low‐symmetry phases and epitaxial thin film growth. The suggested models are verified with the example of epitaxial growth of α‐, γ‐ and β‐FeSi₂ silicide thin films on silicon substrates. The density of near‐coincidence sites is shown to have a decisive role in the determination of epitaxial thin film orientation and explains the superior quality of β‐FeSi₂ thin grown on Si(111) over Si(001) substrates despite larger lattice misfits. Ideal conjunctions for interfaces between the silicide phases are predicted and this allows for utilization of a thin buffer α‐FeSi₂ layer for oriented growth of β‐FeSi₂ nanostructures on Si(001). The thermal expansion coefficients are obtained within quasi‐harmonic approximation from the DFT calculations to study the influence of temperature on the lattice strains in the derived interfaces. Faster decrease of misfits at the α‐FeSi₂(001)||Si(001) interface compared to γ‐FeSi₂(001)||Si(001) elucidates the origins of temperature‐driven change of the phase growing on silicon substrates. The proposed approach guides from bulk phase unit cells to the construction of the interface atomic structures and appears to be a powerful tool for the prediction of interfaces between arbitrary phases for subsequent theoretical investigation and epitaxial film synthesis.

中文翻译：

预测α-，β-，γ-FeSi2和Si相之间的取向关系和界面结构。

提出了一种纯晶体计量方法来预测相之间界面的取向关系，惯性平面和原子结构，适用于低对称相和外延薄膜生长的系统。所建议的模型验证与α-，γ-和β-硅铁的外延生长的例子₂在硅衬底上的硅化物薄膜。近一致位点的密度被示出为具有在外延薄膜取向的确定决定性的作用，并解释了β-硅铁的优质₂薄生长在Si（111）上的Si（001）衬底上尽管更大的晶格不称职。为硅化物相之间的界面理想连词被预测，并且这允许对薄的缓冲的利用α-硅铁₂层β-硅铁的定向生长_2个上的Si纳米结构（001）。热膨胀系数是在DFT计算的准谐波近似范围内获得的，以研究温度对导出界面中晶格应变的影响。以较快的降低不称职的α-硅铁₂（001）||的Si（001）界面相对于γ-硅铁₂（001）||的Si（001）阐明了相的温度驱动的变化在硅衬底上生长的起源。所提出的方法指导了从体相晶胞到界面原子结构的构建，并且似乎是预测任意相之间的界面以进行后续理论研究和外延膜合成的有力工具。

更新日期：2020-06-08

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