Characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) Materials – Role of the M Choice

Kód výsledku v IS VaVaI

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Nalezeny alternativní kódy

RIV/49777513:23520/21:43963147 RIV/49777513:23640/21:43963115 RIV/49777513:23640/21:43963147

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) Materials – Role of the M Choice

Popis výsledku v původním jazyce

Nitride-, carbide- and boride-based alloys of light main group elements are attractive due to unique combinations of properties ranging from optical transparency through high hardness to high temperature stability and oxidation resistance. The properties, in the first place electrical conductivity, can be further modulated by addition of early transition metals. In this contribution, amorphous nitrogen-rich Hf(M)SiBCN thin films are investigated by combining magnetron sputtering of composite B4C–Si–Hf–M targets in Ar + N2 reactive atmosphere with ab-initio calculations. First, we study the effect of the M choice and fraction on calculated mechanical properties and formation energy of MN and HfxM1–xN nitrides. We discuss the dependence of formation energy on the crystal structure and on the distribution of Hf and M in the metal sublattice. The calculated mechanical properties of MN correlate with those measured on HfMSiBCN. The driving force towards N incorporation, monotonically decreasing with increasing periodic table group number of M according to the calculated formation energy of MN, very well correlates with measured electrical conductivity and extinction coefficient of HfMSiBCN. Second, we use ab initio molecular dynamics to model the amorphous HfMSiBCN materials themselves. The calculated band gap, localisation of states around the Fermi level and bonding preferences of M atoms (in particular their tendency to bind with N) also correlate with the measured metallicity and confirm the possibility of predicting the trends in characteristics of HfMSiBCN using those of MN. Third, we identify an optimum target composition leading to hard (&gt;20 GPa) HfMSiBCN films with a relatively high conductivity at a given extinction coefficient. The results are important for the design of transparent and/or conductive hard high temperature coatings.

Název v anglickém jazyce

Characteristics of Hf(M)SiBCN (M = Y, Ho, Ta, Mo) Materials – Role of the M Choice

Popis výsledku anglicky

Nitride-, carbide- and boride-based alloys of light main group elements are attractive due to unique combinations of properties ranging from optical transparency through high hardness to high temperature stability and oxidation resistance. The properties, in the first place electrical conductivity, can be further modulated by addition of early transition metals. In this contribution, amorphous nitrogen-rich Hf(M)SiBCN thin films are investigated by combining magnetron sputtering of composite B4C–Si–Hf–M targets in Ar + N2 reactive atmosphere with ab-initio calculations. First, we study the effect of the M choice and fraction on calculated mechanical properties and formation energy of MN and HfxM1–xN nitrides. We discuss the dependence of formation energy on the crystal structure and on the distribution of Hf and M in the metal sublattice. The calculated mechanical properties of MN correlate with those measured on HfMSiBCN. The driving force towards N incorporation, monotonically decreasing with increasing periodic table group number of M according to the calculated formation energy of MN, very well correlates with measured electrical conductivity and extinction coefficient of HfMSiBCN. Second, we use ab initio molecular dynamics to model the amorphous HfMSiBCN materials themselves. The calculated band gap, localisation of states around the Fermi level and bonding preferences of M atoms (in particular their tendency to bind with N) also correlate with the measured metallicity and confirm the possibility of predicting the trends in characteristics of HfMSiBCN using those of MN. Third, we identify an optimum target composition leading to hard (&gt;20 GPa) HfMSiBCN films with a relatively high conductivity at a given extinction coefficient. The results are important for the design of transparent and/or conductive hard high temperature coatings.

Druh

O - Ostatní výsledky

CEP obor

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OECD FORD obor

20506 - Coating and films

Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2021

Kód důvěrnosti údajů

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