Prediction of orientation relationships and interface structures between a-, b-, c-FeSi2 and Si phases
URI (для ссылок/цитирований):
https://doi.org/10.1107/S2052520620005727https://elib.sfu-kras.ru/handle/2311/142795
Автор:
Maxim A. Visotin
Tarasov, I. A.
Fedorov, A. S.
Varnakov, S. N.
Ovchinnikov, S. G.
Коллективный автор:
Институт инженерной физики и радиоэлектроники
Кафедра теоретической физики и волновых явлений
Дата:
2020-06Журнал:
Acta Crystallographica Section B: Structural Science, Crystal Engineering and MaterialsКвартиль журнала в Scopus:
Q1Квартиль журнала в Web of Science:
Q3Библиографическое описание:
Maxim A. Visotin. Prediction of orientation relationships and interface structures between a-, b-, c-FeSi2 and Si phases [Текст] / Maxim A. Visotin, I. A. Tarasov, A. S. Fedorov, S. N. Varnakov, S. G. Ovchinnikov // Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. — 2020. — Т. 76. — С. 469-482Аннотация:
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 -, - and -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 -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 -FeSi2 layer for oriented growth of -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 -FeSi2(001)||Si(001) interface compared to -
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
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