Structural and thermodynamic characterization of CuZr metallic glass nanoparticles: Insights from atomistic simulations
[1];
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- University of Southern California, Los Angeles, CA (United States); University of Southern California
- University of Southern California, Los Angeles, CA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- University of Southern California, Los Angeles, CA (United States)
Metallic crystalline nanoparticles (NPs) have been shown to display intriguing size-dependent properties. However, the properties of metallic glass (MG) NPs remain largely unexplored. Here, using molecular dynamics simulations, we produce Cu64Zr36 MG NPs ranging in size from 1 to 20 nm by cooling molten systems at a relatively slow rate of 109 K/s. Results indicate that NPs are coated with a Cu-rich layer with a thickness that increases with NP size. We employ various simulated rates of heating, from 1011 to 1013 K/s, to determine the melting points of these NPs. The results show a significant decrease in the solidus temperature for NPs smaller than 10 nm. Furthermore, as NP size decreases, the fraction of Cu full icosahedra within the NPs increases, suggesting that smaller NPs are stronger and harder. These findings provide insights for designing heterogeneous metallic nanoglass materials that leverage the size-dependent properties of MG NPs.
- Research Organization:
- Univ. of Southern California, Los Angeles, CA (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); USDOE National Nuclear Security Administration (NNSA)
- Grant/Contract Number:
- SC0020295; AC52-07NA27344
- OSTI ID:
- 2335759
- Alternate ID(s):
- OSTI ID: 2335994
- Report Number(s):
- LLNL--JRNL-861596
- Journal Information:
- Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 4 Vol. 8; ISSN 2475-9953
- Publisher:
- American Physical Society (APS)Copyright Statement
- Country of Publication:
- United States
- Language:
- English
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