Pettifor maps of complex ternary two-dimensional transition metal sulfides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F22%3A00359766" target="_blank" >RIV/68407700:21230/22:00359766 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1038/s41524-022-00868-7" target="_blank" >https://doi.org/10.1038/s41524-022-00868-7</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41524-022-00868-7" target="_blank" >10.1038/s41524-022-00868-7</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Pettifor maps of complex ternary two-dimensional transition metal sulfides

Popis výsledku v původním jazyce

Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer transistors and solid lubricants. Here we present a systematic analysis of the phase behaviour of substitutional 2D alloys in the Transition Metal Disulfides (TMD) family. The phase behaviour is quantified in terms of a metastability metric and benchmarked against many-body expansion of the energy landscape. We show how the metastability metric can be directly used as starting point for setting up rational search strategies in phase space, thus allowing for targeted further computational prediction and analysis of properties. The results presented here also constitute a useful guideline for synthesis of TMDs binary alloys via a range of synthesis techniques.

Název v anglickém jazyce

Pettifor maps of complex ternary two-dimensional transition metal sulfides

Popis výsledku anglicky

Alloying is an established strategy to tune the properties of bulk compounds for desired applications. With the advent of nanotechnology, the same strategy can be applied to 2D materials for technological applications, like single-layer transistors and solid lubricants. Here we present a systematic analysis of the phase behaviour of substitutional 2D alloys in the Transition Metal Disulfides (TMD) family. The phase behaviour is quantified in terms of a metastability metric and benchmarked against many-body expansion of the energy landscape. We show how the metastability metric can be directly used as starting point for setting up rational search strategies in phase space, thus allowing for targeted further computational prediction and analysis of properties. The results presented here also constitute a useful guideline for synthesis of TMDs binary alloys via a range of synthesis techniques.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20505 - Composites (including laminates, reinforced plastics, cermets, combined natural and synthetic fibre fabrics; filled composites)

Projekt

<a href="/cs/project/EF16_019%2F0000778" target="_blank" >EF16_019/0000778: Centrum pokročilých aplikovaných přírodních věd</a><br>

Návaznosti

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

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

njp computational materials

ISSN

2057-3960

e-ISSN

—

Svazek periodika

8

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

11

Strana od-do

—

Kód UT WoS článku

000842157800001

EID výsledku v databázi Scopus

2-s2.0-85136921949