Тип публикации: статья из журнала
Год издания: 2020
Идентификатор DOI: 10.1107/S2052520620005727
Ключевые слова: interface structure, structure prediction, orientation relationship, near-coincidence site, edge-to-edge matching, iron silicide, dft calculations, thermal expansion
Аннотация: 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 alpha-, gammaПоказать полностью- and beta-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 beta-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 alpha-FeSi2 layer for oriented growth of gamma-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 alpha-FeSi2(001)parallel to Si(001) interface compared to gamma-FeSi2(001)parallel to 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.
Журнал: ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
Выпуск журнала: Vol. 76, Part 3
Номера страниц: 469-482
ISSN журнала: 20525206
Место издания: CHESTER
Издатель: INT UNION CRYSTALLOGRAPHY