Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Phase behaviour of (Ti:Mo) S2 binary alloys arising from electron-lattice coupling

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

<a href="/cs/project/EF16_026%2F0008396" target="_blank" >EF16_026/0008396: Nové nanostruktury pro inženýrské aplikace umožněné kombinací moderních technologií a pokročilých simulací</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

1879-0801

Svazek periodika

186

Číslo periodika v rámci svazku

January

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000594755500006

EID výsledku v databázi Scopus

2-s2.0-85091664199