Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F21%3A43961143" target="_blank" >RIV/49777513:23520/21:43961143 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.actamat.2021.116628" target="_blank" >https://doi.org/10.1016/j.actamat.2021.116628</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2021.116628" target="_blank" >10.1016/j.actamat.2021.116628</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Popis výsledku v původním jazyce

Amorphous HfMSiBCN materials (M = Y, Ho, Ta, Mo or an enhanced Hf content instead of any other M) are investigated by ab initio calculations and magnetron sputtering. We focus on combining the high-temperature stability and oxidation resistance of these materials with optimised mechanical, optical and electrical properties. First, we predict the corresponding trends by calculating the effect of the M choice and fraction on formation energy (Eform) and mechanical properties of MN and HfxM1–xN crystals. We discuss the dependence of Eform(HfxM1–xN) on the crystal structure and the distribution of Hf and M in the metal sublattice. The mechanical properties calculated for MN correlate with those measured for HfMSiBCN. The driving force towards N incorporation, decreasing with the periodic-table group number of M according to the calculated Eform(MN), correlates with the measured increasing electrical conductivity and extinction coefficient of HfMSiBCN. Second, we model the amorphous HfMSiBCN materials themselves by ab initio molecular dynamics. The calculated band gap, localisation of electronic states and bonding preferences of M also correspond to the increasing metallicity with respect to the periodic-table group number of M and confirm the possibility of predicting the trends in characteristics of HfMSiBCN using those of MN. Third, we study the measured HfMSiBCN properties as functions of each other and identify sputter target compositions leading to hard films with high electrical conductivity at a relatively low extinction coefficient. The results are important for the design of hard, conductive and/or transparent high-temperature coatings.

Název v anglickém jazyce

Dependence of characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) thin films on the M choice: Ab-initio and experimental study

Popis výsledku anglicky

Amorphous HfMSiBCN materials (M = Y, Ho, Ta, Mo or an enhanced Hf content instead of any other M) are investigated by ab initio calculations and magnetron sputtering. We focus on combining the high-temperature stability and oxidation resistance of these materials with optimised mechanical, optical and electrical properties. First, we predict the corresponding trends by calculating the effect of the M choice and fraction on formation energy (Eform) and mechanical properties of MN and HfxM1–xN crystals. We discuss the dependence of Eform(HfxM1–xN) on the crystal structure and the distribution of Hf and M in the metal sublattice. The mechanical properties calculated for MN correlate with those measured for HfMSiBCN. The driving force towards N incorporation, decreasing with the periodic-table group number of M according to the calculated Eform(MN), correlates with the measured increasing electrical conductivity and extinction coefficient of HfMSiBCN. Second, we model the amorphous HfMSiBCN materials themselves by ab initio molecular dynamics. The calculated band gap, localisation of electronic states and bonding preferences of M also correspond to the increasing metallicity with respect to the periodic-table group number of M and confirm the possibility of predicting the trends in characteristics of HfMSiBCN using those of MN. Third, we study the measured HfMSiBCN properties as functions of each other and identify sputter target compositions leading to hard films with high electrical conductivity at a relatively low extinction coefficient. The results are important for the design of hard, conductive and/or transparent high-temperature coatings.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

<a href="/cs/project/GA19-14011S" target="_blank" >GA19-14011S: Design nových funkčních materiálů, a cest pro jejich reaktivní magnetronové naprašování, pomocí pokročilých počítačových 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

ACTA MATERIALIA

ISSN

1359-6454

e-ISSN

—

Svazek periodika

206

Číslo periodika v rámci svazku

MAR 2021

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

„116628-1“-„116628-10“

Kód UT WoS článku

000620252300041

EID výsledku v databázi Scopus

2-s2.0-85099832032