Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films
Abstract
:1. Introduction
2. Construction of Ternary Interatomic Potential
3. Methods and Models
3.1. Atomistic Simulation
3.2. Ion Beam Mixing
4. Metallic Glass Formation Predicted by Atomistic Simulation
4.1. Glass Formation Region for the Ni-Zr-Mo System
4.2. Glass Formation Region for the Ni-Nb-Mo System
4.3. Glass Formation Ability of the Ternary Systems
5. Experimental Verification of Atomic Simulation Prediction
5.1. Metallic Glass Formation by Ion Beam Mixing
5.2. Connections between ADF and GFA
6. Conclusions
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Parameters | Ni-Ni | Nb-Nb | Mo-Mo | Ni-Nb | Ni-Mo | Nb-Mo |
---|---|---|---|---|---|---|
m | 4 | 4 | 4 | 4 | 4 | 4 |
n | 5 | 8 | 6 | 8 | 6 | 6 |
rc1 (Å) | 5.769 | 4.803 | 4.758 | 5.188 | 5.245 | 5.259 |
rc2 (Å) | 7.245 | 6.819 | 7.242 | 5.150 | 5.017 | 7.550 |
c0 (eV) | 313.309 | 5561.735 | 10,271.293 | 2246.718 | 2297.975 | 2837.964 |
c1 (eV/Å) | −381.137 | −7613.754 | −14,753.967 | −2878.560 | −3065.951 | −4301.152 |
c2 (eV/Å2) | 172.524 | 3927.589 | 7943.743 | 1410.824 | 1548.758 | 2449.419 |
c3 (eV/Å3) | −34.507 | −896.592 | −1896.380 | −308.742 | −351.481 | −618.445 |
c4 (eV/Å4) | 2.597 | 76.071 | 169.334 | 25.062 | 30.267 | 58.207 |
α (eV) | 4.091 | 29.385 | 11.828 | 58.520 | 19.195 | 8.480 |
Parameters | Ni-Ni | Zr-Zr | Mo-Mo | Ni-Zr | Ni-Mo | Zr-Mo |
---|---|---|---|---|---|---|
m | 4 | 4 | 4 | 4 | 4 | 4 |
n | 6 | 4 | 6 | 5 | 6 | 5 |
rc1 (Å) | 5.750 | 6.438 | 4.618 | 4.783 | 5.268 | 4.944 |
rc2 (Å) | 7.172 | 7.223 | 6.414 | 7.385 | 6.217 | 5.312 |
c0 (eV) | 322.065 | 1353.855 | 11,867.251 | 331.755 | 1444.553 | 1582.121 |
c1 (eV/Å) | −391.987 | −1453.094 | −17,112.524 | −430.706 | −1776.802 | −2021.254 |
c2 (eV/Å2) | 178.332 | 586.519 | 9255.419 | 254.058 | 810.354 | 977.406 |
c3 (eV/Å3) | −36.094 | −104.936 | −2218.683 | −74.642 | −161.714 | −207.188 |
c4 (eV/Å4) | 2.770 | 7.009 | 198.426 | 8.798 | 11.686 | 15.759 |
α (eV) | 5.390 | 7.830 | −11.879 | 8.343 | −3.227 | −11.513 |
Compounds | NbNi | NbMo | Nb3Ni | NbNi3 | Nb3Mo | NbMo3 | Mo3Ni | MoNi3 |
---|---|---|---|---|---|---|---|---|
Structure | B2 | B2 | L12 | L12 | L12 | L12 | L12 | L12 |
a (Å) | 3.111 | 3.198 | 3.929 | 3.679 | 4.183 | 4.004 | 3.761 | 3.644 |
3.095 | 3.226 | 4.100 | 3.700 | 4.159 | 4.052 | 3.871 | 3.647 | |
Ec (eV) | 6.121 | 7.522 | 6.714 | 6.121 | 7.522 | 6.803 | 6.113 | 5.057 |
6.047 | 7.652 | 6.707 | 6.047 | 7.652 | 6.800 | 6.150 | 4.994 | |
B0 (Mbar) | 2.237 | 1.846 | 1.444 | 2.237 | 1.846 | 2.298 | 2.389 | 2.287 |
2.166 | 1.810 | 1.765 | 2.166 | 1.810 | 2.144 | 2.412 | 2.230 |
Compounds | NiZr | NiMo | ZrMo | Ni3Zr | NiZr3 | Ni3Mo | NiMo3 | Zr3Mo |
---|---|---|---|---|---|---|---|---|
Structure | B2 | B2 | B2 | L12 | L12 | L12 | L12 | L12 |
a (Å) | 3.162 | 3.044 | 3.284 | 3.770 | 4.297 | 3.584 | 3.678 | 4.428 |
3.212 | 2.998 | 3.349 | 3.759 | 4.279 | 3.647 | 3.871 | 4.379 | |
Ec (eV) | 5.717 | 5.447 | 6.032 | 5.344 | 5.767 | 5.060 | 6.001 | 6.172 |
5.720 | 5.390 | 6.054 | 5.342 | 5.803 | 4.994 | 6.150 | 6.175 | |
B0 (Mbar) | 1.463 | 2.625 | 1.524 | 1.687 | 1.267 | 2.227 | 1.316 | 1.211 |
1.422 | 2.328 | 1.491 | 1.697 | 1.071 | 2.230 | 2.412 | 1.172 |
Dosage | 1 | 2 | 3 | 4 |
---|---|---|---|---|
(Xe+/cm2) | Ni52Nb35Mo13 | Ni61Nb15Mo24 | Ni72Nb20Mo8 | Ni51Nb19Mo30 |
8 × 1014 | A | A + Bcc | A + Fcc | A + Bcc |
1 × 1015 | A | A | A + Fcc | A + Bcc |
2 × 1015 | A | A | A + Fcc | A + Bcc |
3 × 1015 | A | A | A | A + Bcc |
5 × 1015 | A | A | A | A |
Dosage | 1 | 2 | 3 | 4 |
---|---|---|---|---|
(Xe+/cm2) | (NiZr)90Mo10 | (NiZr)80Mo20 | (NiZr)60Mo40 | (NiZr)40Mo60 |
1 × 1015 | A + Bcc | A + Bcc | A + Bcc | A + Bcc |
3 × 1015 | A | A + Bcc | A + Bcc | A + Bcc |
5 × 1015 | A | A | A + Bcc | A + Bcc |
7 × 1015 | A | A | A | A + Bcc |
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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. https://doi.org/10.3390/met8020129
Yang MH, Li JH, Liu BX, Liu JB. 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(2):129. https://doi.org/10.3390/met8020129
Chicago/Turabian StyleYang, M. H., J. H. Li, B. X. Liu, and J. B. Liu. 2018. "Atomistic Simulations to Predict Favored Glass-Formation Composition and Ion-Beam-Mixing of Nano-Multiple-Metal-Layers to Produce Ternary Amorphous Films" Metals 8, no. 2: 129. https://doi.org/10.3390/met8020129