Role of Al in Cu–Zr–Al thin film metallic glasses: molecular dynamics and experimental study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F23%3A43968274" target="_blank" >RIV/49777513:23520/23:43968274 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.commatsci.2023.112104" target="_blank" >https://doi.org/10.1016/j.commatsci.2023.112104</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2023.112104" target="_blank" >10.1016/j.commatsci.2023.112104</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Role of Al in Cu–Zr–Al thin film metallic glasses: molecular dynamics and experimental study

Popis výsledku v původním jazyce

The paper deals with the role of Al in thin film metallic glasses based on Cu and Zr. We employ a combination of molecular dynamics simulations of the atom-by-atom growth process with magnetron sputtering. We use the previously studied composition Cu0.46Zr0.54 as a starting point, and focus on the effect of Al incorporation into Cu0.46Zr0.54 (simulations) and Cu0.46(Zr+Hf)0.54 (sputtering). We go beyond the state-of-the-art by quantifying the homogeneity, densification, short-range order (bonding preferences and coordination numbers), medium-range order (common neighbor and network ring statistics), and functional properties (hardness, Young&apos;s modulus, glass transition temperature, and crystallization temperature) in a wide range of Al contents (0 to 20 at.%) and growth conditions. We identify the key building blocks of Cu–Zr–Al: icosahedral clusters (12 vertices) centered around Cu and Al, and supraicosahedral clusters (16 vertices) centered around Zr. The atomic-scale simulations provide a lot of information not accessible experimentally and explain the experimental data.

Název v anglickém jazyce

Role of Al in Cu–Zr–Al thin film metallic glasses: molecular dynamics and experimental study

Popis výsledku anglicky

The paper deals with the role of Al in thin film metallic glasses based on Cu and Zr. We employ a combination of molecular dynamics simulations of the atom-by-atom growth process with magnetron sputtering. We use the previously studied composition Cu0.46Zr0.54 as a starting point, and focus on the effect of Al incorporation into Cu0.46Zr0.54 (simulations) and Cu0.46(Zr+Hf)0.54 (sputtering). We go beyond the state-of-the-art by quantifying the homogeneity, densification, short-range order (bonding preferences and coordination numbers), medium-range order (common neighbor and network ring statistics), and functional properties (hardness, Young&apos;s modulus, glass transition temperature, and crystallization temperature) in a wide range of Al contents (0 to 20 at.%) and growth conditions. We identify the key building blocks of Cu–Zr–Al: icosahedral clusters (12 vertices) centered around Cu and Al, and supraicosahedral clusters (16 vertices) centered around Zr. The atomic-scale simulations provide a lot of information not accessible experimentally and explain the experimental data.

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/GA22-18760S" target="_blank" >GA22-18760S: Nové funkční tenkovrstvé materiály na bázi kovových skel a duální fázové struktury</a><br>

Návaznosti

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

Rok uplatnění

2023

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

222

Číslo periodika v rámci svazku

5 APRIL 2023

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

"112104-1"-"112104-9"

Kód UT WoS článku

000951520800001

EID výsledku v databázi Scopus

2-s2.0-85149750434