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Metals 2018, 8(2), 129; https://doi.org/10.3390/met8020129

Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films

Key Laboratory of Advanced Materials (MOE), School of Materials science and Engineering, Tsinghua University, Beijing 100084, China
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Received: 17 January 2018 / Revised: 4 February 2018 / Accepted: 7 February 2018 / Published: 11 February 2018
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Abstract

Based on the framework of long-range empirical formulas, the interatomic potentials were constructed for the Ni-Nb-Mo (fcc-bcc-bcc) and Ni-Zr-Mo (fcc-hcp-bcc) ternary metal systems. Applying the constructed potentials, atomistic simulations were performed to predict the energetically favored glass formation regions (GFRs) in the respective composition triangles of the systems. In addition, the amorphization driving forces (ADFs), i.e., the energy differences between the solid solutions and disordered phases, were computed and appeared to correlate with the so-called glass forming abilities. To verify the atomistic prediction, ion beam mixing with nano-multiple-metal-layers was carried out to produce ternary amorphous films. The results showed that the composition of ternary amorphous films obtained by ion beam mixing all locate inside the GFRs, supporting the predictions of atomistic simulations. Interestingly, the minimum ion dosage required for amorphization showed a negative correlation with the calculated ADF, implying that the predicted amorphization driving force could be an indicator of the glass formation ability. View Full-Text
Keywords: metallic glasses (MGs); nano-multiple-metal-layers; interatomic potential; atomistic simulations; ion beam mixing; glass forming ability (GFA) metallic glasses (MGs); nano-multiple-metal-layers; interatomic potential; atomistic simulations; ion beam mixing; glass forming ability (GFA)
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Yang, M.H.; Li, J.H.; Liu, B.X.; Liu, J.B. Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films. Metals 2018, 8, 129.

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