Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases
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.
Medienart: |
E-Artikel |
---|
Erscheinungsjahr: |
2020 |
---|---|
Erschienen: |
2020 |
Enthalten in: |
Zur Gesamtaufnahme - volume:76 |
---|---|
Enthalten in: |
Acta crystallographica Section B, Structural science, crystal engineering and materials - 76(2020), Pt 3 vom: 01. Juni, Seite 469-482 |
Sprache: |
Englisch |
---|
Beteiligte Personen: |
Visotin, Maxim A [VerfasserIn] |
---|
Links: |
---|
Themen: |
DFT calculations |
---|
Anmerkungen: |
Date Revised 25.08.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
---|
doi: |
10.1107/S2052520620005727 |
---|
funding: |
|
---|---|
Förderinstitution / Projekttitel: |
|
PPN (Katalog-ID): |
NLM314048715 |
---|
LEADER | 01000naa a22002652 4500 | ||
---|---|---|---|
001 | NLM314048715 | ||
003 | DE-627 | ||
005 | 20231225151906.0 | ||
007 | cr uuu---uuuuu | ||
008 | 231225s2020 xx |||||o 00| ||eng c | ||
024 | 7 | |a 10.1107/S2052520620005727 |2 doi | |
028 | 5 | 2 | |a pubmed24n1046.xml |
035 | |a (DE-627)NLM314048715 | ||
035 | |a (NLM)32831264 | ||
040 | |a DE-627 |b ger |c DE-627 |e rakwb | ||
041 | |a eng | ||
100 | 1 | |a Visotin, Maxim A |e verfasserin |4 aut | |
245 | 1 | 0 | |a Prediction of orientation relationships and interface structures between α-, β-, γ-FeSi2 and Si phases |
264 | 1 | |c 2020 | |
336 | |a Text |b txt |2 rdacontent | ||
337 | |a ƒaComputermedien |b c |2 rdamedia | ||
338 | |a ƒa Online-Ressource |b cr |2 rdacarrier | ||
500 | |a Date Revised 25.08.2020 | ||
500 | |a published: Print-Electronic | ||
500 | |a Citation Status PubMed-not-MEDLINE | ||
520 | |a 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 | ||
650 | 4 | |a Journal Article | |
650 | 4 | |a DFT calculations | |
650 | 4 | |a edge-to-edge matching | |
650 | 4 | |a interface structure | |
650 | 4 | |a iron silicide | |
650 | 4 | |a near-coincidence site | |
650 | 4 | |a orientation relationship | |
650 | 4 | |a structure prediction | |
650 | 4 | |a thermal expansion | |
700 | 1 | |a Tarasov, I A |e verfasserin |4 aut | |
700 | 1 | |a Fedorov, A S |e verfasserin |4 aut | |
700 | 1 | |a Varnakov, S N |e verfasserin |4 aut | |
700 | 1 | |a Ovchinnikov, S G |e verfasserin |4 aut | |
773 | 0 | 8 | |i Enthalten in |t Acta crystallographica Section B, Structural science, crystal engineering and materials |d 2013 |g 76(2020), Pt 3 vom: 01. Juni, Seite 469-482 |w (DE-627)NLM227900464 |x 2052-5206 |7 nnns |
773 | 1 | 8 | |g volume:76 |g year:2020 |g number:Pt 3 |g day:01 |g month:06 |g pages:469-482 |
856 | 4 | 0 | |u http://dx.doi.org/10.1107/S2052520620005727 |3 Volltext |
912 | |a GBV_USEFLAG_A | ||
912 | |a GBV_NLM | ||
951 | |a AR | ||
952 | |d 76 |j 2020 |e Pt 3 |b 01 |c 06 |h 469-482 |