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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20506 - Coating and films

Project

<a href="/en/project/GA19-14011S" target="_blank" >GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations</a><br>

Continuities

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

Publication year

2021

Confidentiality

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

Name of the periodical

ACTA MATERIALIA

ISSN

1359-6454

e-ISSN

—

Volume of the periodical

206

Issue of the periodical within the volume

MAR 2021

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

„116628-1“-„116628-10“

UT code for WoS article

000620252300041

EID of the result in the Scopus database

2-s2.0-85099832032