Indentation properties of Cu-Zr-Al metallic-glass thin films at elevated temperatures via molecular dynamics simulation

Chun Yi Wu, Yun-Che Wang, Chi Chen

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Abstract Metallic glasses, also known as amorphous metals, exhibit unique mechanical properties in terms of their strength and ductility. In this work, molecular dynamics simulation techniques were adopted to construct (Cu50Zr50)100-xAlx thin-film glasses, with x being the atomic percentage of aluminum, through simulated sputter deposition processes. The deposition simulations were conducted with a tight-binding interatomic potential, and argon working gas was modeled by the pair-wise Moliere potential. The calculated radial distribution functions of the films show more amorphous microstructures, consisting distorted icosahedral clusters. The as-deposited films were annealed at various temperature with the NPT ensemble, and aluminum clusters were found at temperature T > 800 K. The formation of the aluminum clusters may be due to the system being trapped into a local energy minimum. For their indentation properties at elevated temperatures, a right-angle conical carbon indenter tip was adopted with the NVT ensemble. No aluminum clusters were found with the NVT ensemble at high temperatures. In addition, the hardness and Young's modulus show strong temperature dependence above the glass transition temperature. Pileup index, viscosity and elastic anisotropy exhibit anomalies around glass transition temperature.

Original languageEnglish
Article number6373
Pages (from-to)234-242
Number of pages9
JournalComputational Materials Science
Volume102
DOIs
Publication statusPublished - 2015 Jan 1

Fingerprint

Metallic Glasses
Indentation
Metallic glass
metallic glasses
indentation
Molecular Dynamics Simulation
Molecular dynamics
Thin Films
Aluminum
molecular dynamics
aluminum
Thin films
Computer simulation
thin films
Ensemble
glass transition temperature
Glass Transition
simulation
Temperature
elastic anisotropy

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

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title = "Indentation properties of Cu-Zr-Al metallic-glass thin films at elevated temperatures via molecular dynamics simulation",
abstract = "Abstract Metallic glasses, also known as amorphous metals, exhibit unique mechanical properties in terms of their strength and ductility. In this work, molecular dynamics simulation techniques were adopted to construct (Cu50Zr50)100-xAlx thin-film glasses, with x being the atomic percentage of aluminum, through simulated sputter deposition processes. The deposition simulations were conducted with a tight-binding interatomic potential, and argon working gas was modeled by the pair-wise Moliere potential. The calculated radial distribution functions of the films show more amorphous microstructures, consisting distorted icosahedral clusters. The as-deposited films were annealed at various temperature with the NPT ensemble, and aluminum clusters were found at temperature T > 800 K. The formation of the aluminum clusters may be due to the system being trapped into a local energy minimum. For their indentation properties at elevated temperatures, a right-angle conical carbon indenter tip was adopted with the NVT ensemble. No aluminum clusters were found with the NVT ensemble at high temperatures. In addition, the hardness and Young's modulus show strong temperature dependence above the glass transition temperature. Pileup index, viscosity and elastic anisotropy exhibit anomalies around glass transition temperature.",
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Indentation properties of Cu-Zr-Al metallic-glass thin films at elevated temperatures via molecular dynamics simulation. / Wu, Chun Yi; Wang, Yun-Che; Chen, Chi.

In: Computational Materials Science, Vol. 102, 6373, 01.01.2015, p. 234-242.

Research output: Contribution to journalArticle

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AU - Wu, Chun Yi

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N2 - Abstract Metallic glasses, also known as amorphous metals, exhibit unique mechanical properties in terms of their strength and ductility. In this work, molecular dynamics simulation techniques were adopted to construct (Cu50Zr50)100-xAlx thin-film glasses, with x being the atomic percentage of aluminum, through simulated sputter deposition processes. The deposition simulations were conducted with a tight-binding interatomic potential, and argon working gas was modeled by the pair-wise Moliere potential. The calculated radial distribution functions of the films show more amorphous microstructures, consisting distorted icosahedral clusters. The as-deposited films were annealed at various temperature with the NPT ensemble, and aluminum clusters were found at temperature T > 800 K. The formation of the aluminum clusters may be due to the system being trapped into a local energy minimum. For their indentation properties at elevated temperatures, a right-angle conical carbon indenter tip was adopted with the NVT ensemble. No aluminum clusters were found with the NVT ensemble at high temperatures. In addition, the hardness and Young's modulus show strong temperature dependence above the glass transition temperature. Pileup index, viscosity and elastic anisotropy exhibit anomalies around glass transition temperature.

AB - Abstract Metallic glasses, also known as amorphous metals, exhibit unique mechanical properties in terms of their strength and ductility. In this work, molecular dynamics simulation techniques were adopted to construct (Cu50Zr50)100-xAlx thin-film glasses, with x being the atomic percentage of aluminum, through simulated sputter deposition processes. The deposition simulations were conducted with a tight-binding interatomic potential, and argon working gas was modeled by the pair-wise Moliere potential. The calculated radial distribution functions of the films show more amorphous microstructures, consisting distorted icosahedral clusters. The as-deposited films were annealed at various temperature with the NPT ensemble, and aluminum clusters were found at temperature T > 800 K. The formation of the aluminum clusters may be due to the system being trapped into a local energy minimum. For their indentation properties at elevated temperatures, a right-angle conical carbon indenter tip was adopted with the NVT ensemble. No aluminum clusters were found with the NVT ensemble at high temperatures. In addition, the hardness and Young's modulus show strong temperature dependence above the glass transition temperature. Pileup index, viscosity and elastic anisotropy exhibit anomalies around glass transition temperature.

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