Computational determination of preferred orientation of heteroepitaxial systems: influence of elements selection and area size
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27360%2F25%3A10258410" target="_blank" >RIV/61989100:27360/25:10258410 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2468023025019170" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2468023025019170</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.surfin.2025.107665" target="_blank" >10.1016/j.surfin.2025.107665</a>
Alternative languages
Result language
angličtina
Original language name
Computational determination of preferred orientation of heteroepitaxial systems: influence of elements selection and area size
Original language description
The atomic arrangement in the substrate(hkl)/film(hkl) adjacent planes allows to determine their preferred out-of-plane (OP) and in-plane (IP) orientation. The pair of substrate(hkl)/film(hkl) planes with the largest average number of mutual atomic overlaps corresponds to the preferred OP orientation. The highest value of the number of overlaps at a specific in-plane rotation angle of the substrate relative to the film corresponds to the preferred IP orientation. This is the structure compatibility calculation (SCC) method whose outputs were compared with experimentally determined OP and IP orientations for five substrate/film systems: Ni/BN, GaN/FeN, MgO/ZnO, SrTiO3/ZnO and Al2MgO4/ZnO. The SCC included the experimentally determined substrate(hkl) plane and various densely occupied film(hkl) planes including those experimentally determined. The results proved that the elements selection from both planes has no effect on the 100% accuracy of SCC in determining the OP orientation. This finding, in addition to the purely geometric approach, is important proof of simplicity and efficiency of the SCC. For IP orientation, ~93% accuracy of SCC results was achieved. The elements selection has less influence on the determined IP orientation compared to area sizes of the substrate(hkl)/film(hkl) systems. Too small areas may make it impossible to determine the IP orientation using the SCC.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films
Result continuities
Project
<a href="/en/project/EH22_008%2F0004631" target="_blank" >EH22_008/0004631: Materials and technologies for sustainable development</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>S - Specificky vyzkum na vysokych skolach
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Surfaces and Interfaces
ISSN
2468-0230
e-ISSN
2468-0230
Volume of the periodical
74
Issue of the periodical within the volume
October 2025
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
107665
UT code for WoS article
001578147000003
EID of the result in the Scopus database
2-s2.0-105016387390