Role of Zr in Cu-rich single-phase and nanocomposite Cu‒Zr: Molecular dynamics and experimental study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F25%3A43974026" target="_blank" >RIV/49777513:23520/25:43974026 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.commatsci.2024.113548" target="_blank" >https://doi.org/10.1016/j.commatsci.2024.113548</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.commatsci.2024.113548" target="_blank" >10.1016/j.commatsci.2024.113548</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Role of Zr in Cu-rich single-phase and nanocomposite Cu‒Zr: Molecular dynamics and experimental study

Popis výsledku v původním jazyce

The non-equilibrium atom-by-atom growth of Cu-rich Cu‒Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid solution crystals through a nanocomposite (around ≈ 5 at.% Zr) to a metallic glass. We find, contrary to the assumption based on equilibrium phase diagram, that in this non-equilibrium case most of the grain refinement and most of the hardness enhancement (from 2.5‒3 to 4‒5 GPa) takes place in the compositional range (up to ≈ 3 at.% Zr) where many or even most Zr atoms (depending on the sputtering regime) are in the supersaturated solid solution rather than at the grain boundaries. The results are important for the design and understanding of technologically important nanostructured metallic films. In parallel, from the methodology point of view, the results include an early example of modelling the atom-by-atom nanocomposite growth.

Název v anglickém jazyce

Role of Zr in Cu-rich single-phase and nanocomposite Cu‒Zr: Molecular dynamics and experimental study

Popis výsledku anglicky

The non-equilibrium atom-by-atom growth of Cu-rich Cu‒Zr thin films has been investigated by a combination of magnetron sputter deposition and molecular dynamics simulations. We focus on the role of Zr in the transition from large solid solution crystals through a nanocomposite (around ≈ 5 at.% Zr) to a metallic glass. We find, contrary to the assumption based on equilibrium phase diagram, that in this non-equilibrium case most of the grain refinement and most of the hardness enhancement (from 2.5‒3 to 4‒5 GPa) takes place in the compositional range (up to ≈ 3 at.% Zr) where many or even most Zr atoms (depending on the sputtering regime) are in the supersaturated solid solution rather than at the grain boundaries. The results are important for the design and understanding of technologically important nanostructured metallic films. In parallel, from the methodology point of view, the results include an early example of modelling the atom-by-atom nanocomposite growth.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20506 - Coating and films

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

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

Rok uplatnění

2025

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

247

Číslo periodika v rámci svazku

JAN 31 2025

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

nestránkováno

Kód UT WoS článku

001364778000001

EID výsledku v databázi Scopus

2-s2.0-85209916243