Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F21%3A00343215" target="_blank" >RIV/68407700:21230/21:00343215 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.commatsci.2020.110044" target="_blank" >https://doi.org/10.1016/j.commatsci.2020.110044</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2020.110044" target="_blank" >10.1016/j.commatsci.2020.110044</a>
Alternative languages
Result language
angličtina
Original language name
Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling
Original language description
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti) S2 binary alloys which have captured the interest of the tribology community for their good performance in solid lubrication applications and whose chemistry and crystallography is still debated. Using electronic structures calculations and statistical mechanics we predict a phase-separating behaviour for the system and trace its origin to the energetics of the d-band manifold due to crystal field splitting. Our predicted solubility limits as a function of temperature are in accordance with experimental data and demonstrate the utility of this protocol in understanding and designing TMD alloys.
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
20501 - Materials engineering
Result continuities
Project
<a href="/en/project/EF16_026%2F0008396" target="_blank" >EF16_026/0008396: Novel nanostructures for engineering applications enabled by emerging techniques supported by advanced simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
1879-0801
Volume of the periodical
186
Issue of the periodical within the volume
January
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
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UT code for WoS article
000594755500006
EID of the result in the Scopus database
2-s2.0-85091664199