Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential
Abstract
:1. Introduction
2. Materials and Methods
3. Results
3.1. Fitting Results
3.2. Cascade Simulations
4. Discussion
5. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Parameter | U–U | Mo–Mo | U–Mo |
---|---|---|---|
(eV∙Å−3) | −1.41881 | 1.75876 | 6.095612 |
(eV∙Å−4) | 2.499597 | −3.74227 | −11.667 |
(eV∙Å−5) | −1.40956 | 2.276131 | 7.291495 |
(eV∙Å−6) | 0.279328 | −0.42748 | −1.48751 |
α (eV∙Å−2) | 0.86737 | 0.255577 | - |
β | −0.88394 | 2.017747 | - |
(eV1/2) | 0.083778 | 0.369529 | −0.2 |
(Å) | 2.825854 | 2.590854 | 3.173449 |
(Å) | 0.151763 | 0.62249 | 0.312741 |
(eV1/2) | 0.015177 | 0.225399 | 0.2 |
(Å) | 3.153919 | 2.791784 | 3.208256 |
(Å) | 0.149995 | 0.186653 | 0.409074 |
(eV1/2) | 0.133803 | - | −0.2 |
(Å) | 3.402176 | - | 2.952746 |
(Å) | 0.359213 | - | 0.167571 |
(Å) | 4.7 | 4.7 | 4.7 |
(Å) | 2.7408 | 2.7387 | - |
Structure | Properties | Present Work | MEAM [22] | ADP [15] | Experiment | FP |
---|---|---|---|---|---|---|
-U | (eV/at) | 5.46 | 5.547 | 4.23 | 5.550 [23] | - |
a (Å) | 2.881 | 2.721 | 2.849 | 2.836 [24] | - | |
b (Å) | 5.486 | 6.381 | 5.841 | 5.867 [24] | - | |
c (Å) | 5.221 | 4.858 | 4.993 | 4.935 [24] | - | |
y | 0.108 | 0.093 | 0.103 | 0.102 [24] | - | |
B (GPa) | 153 | 143 | 147 | 136 [25] | - | |
(eV) | 1.17 | 2.597 | - | - | 1.95 [26] | |
-U | Δ (eV/at) | 0.01 | 0.15 | 0.09 | - | 0.278 |
a (Å) | 3.479 | 3.463 | 3.52 | 3.47 [27] | 3.455 | |
C11 (GPa) | 128.2 | 144.0 | 183.6 | - | 103.0 | |
C12 (GPa) | 124.1 | 49.0 | 92.8 | - | 142.0 | |
C44 (GPa) | 38.2 | −36.2 | 79.9 | - | 46.0 | |
(eV) | 1.34 | - | - | - | 1.38 | |
(eV) | 1.08 | - | - | - | 0.9 |
Structure | Properties | Present Work | FP | Experiment [28,29,30] |
---|---|---|---|---|
bcc-Mo | (eV/atom) | 6.349 | 6.290 | - |
(Å) | 3.171 | 3.162 | 3.147 | |
C11 (GPa) | 473.9 | 488.8 | 465 | |
C12 (GPa) | 143.3 | 146.6 | 176 | |
C44 (GPa) | 67.0 | 108.3 | - | |
2.72 | 2.723 | 2.6–3.2 | ||
fcc-Mo | Δ (eV/atom) | 0.439 | 0.327 | - |
(Å) | 4.156 | 4.004 | - | |
hcp-Mo | Δ (eV/atom) | 0.628 | 0.328 | - |
(Å) | 2.842 | 2.948 | - | |
(Å) | 4.212 | 4.263 | - |
Structure | Properties | Present Work | FP |
---|---|---|---|
tetra-U2Mo | (eV/at) | 6.044 | 6.361 |
(Å) | 3.304 | 3.427 | |
(Å) | 9.921 | 9.833 | |
y | 0.329 | 0.328 | |
bcc-U15Mo | Δ (eV/at) | 0.391 | 0.116 |
(Å) | 6.861 | 6.84 | |
C11 (GPa) | 159.3 | 124.4 | |
C12 (GPa) | 134.7 | 140.6 | |
P6-U2Mo | Δ (eV/at) | 48.4 | 34.9 |
(Å) | −0.119 | −0.035 | |
(Å) | 4.823 | 4.818 |
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Ouyang, W.; Lai, W.; Li, J.; Liu, J.; Liu, B. Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential. Metals 2021, 11, 1018. https://doi.org/10.3390/met11071018
Ouyang W, Lai W, Li J, Liu J, Liu B. Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential. Metals. 2021; 11(7):1018. https://doi.org/10.3390/met11071018
Chicago/Turabian StyleOuyang, Wenhong, Wensheng Lai, Jiahao Li, Jianbo Liu, and Baixin Liu. 2021. "Atomic Simulations of U-Mo under Irradiation: A New Angular Dependent Potential" Metals 11, no. 7: 1018. https://doi.org/10.3390/met11071018