Prediction of orientation relationships and interface structures between alpha-, beta-, gamma-FeSi2 and Si phases : научное издание | Научно-инновационный портал СФУ

Prediction of orientation relationships and interface structures between alpha-, beta-, gamma-FeSi2 and Si phases : научное издание

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-, gamma- 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.

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Издание

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

Авторы

  • Visotin Maxim A. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Tarasov I.A. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia)
  • Fedorov A.S. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)
  • Varnakov S.N. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia)
  • Ovchinnikov S.G. (Fed Res Ctr KSC SB RAS, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Krasnoyarsk 660041, Russia)

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