Impurity Combination Effect on Oxygen Absorption in α2-Ti3Al
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Substitutional Defect Formation
3.1.1. Single Impurity Atom
3.1.2. Two Impurity Atoms
3.2. Impurity Influence on the Oxygen Absorption
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Impurity | Ef, eV | HR, eV | SS (μ), eV | CC, eV | χ, eV |
---|---|---|---|---|---|
V | 0.332 | 2.456 | −0.051 | −2.073 | 0.383 |
Cr | 0.763 | −0.057 | −1.635 | 0.820 | |
Nb | 0.075 | 0.014 | −2.397 | 0.059 | |
Mo | 0.164 | −0.040 | −2.252 | 0.204 | |
Ta | 0.179 | 0.012 | −2.288 | 0.167 | |
W | 0.422 | −0.033 | −2.001 | 0.455 | |
Re | −0.111 | −0.045 | −2.521 | −0.066 | |
V | 0.332 | −0.051 | −2.073 | 0.383 |
Coordination Ellipsoid | Denotation of Atoms | d(Ti–Ti), Å | d(Ti–Al), Å |
---|---|---|---|
1NN | 1in | 4 × 2.82 | 2 × 2.87 |
1out | 4 × 2.87 | 2 × 2.83 | |
2NN | 2 | 6 × 4.02 | – |
3NN | 3 | 2 × 4.64 | – |
4NN | 4in | 4 × 4.97 | 2 × 5.00 |
4out | 8 × 4.94 | 4 × 4.98 |
Impurity | Eint, eV | μ, eV | χ, eV |
---|---|---|---|
V–V | −0.006 | −0.008 | 0.002 |
Cr–Cr | 0.064 | 0.011 | 0.052 |
Nb–Nb | 0.010 | 0.005 | 0.005 |
Mo–Mo | −0.135 | −0.056 | −0.079 |
Ta–Ta | 0.026 | −0.015 | 0.041 |
W–W | −0.060 | −0.056 | −0.004 |
Re–Re | −0.277 | −0.044 | −0.233 |
Nb–V | 0.007 | −0.012 | 0.018 |
Nb–Cr | 0.030 | −0.038 | 0.068 |
Nb–Mo | 0.020 | −0.046 | 0.066 |
Nb–Ta | 0.017 | −0.004 | 0.021 |
Nb–W | 0.040 | −0.045 | 0.085 |
Nb–Re | −0.035 | −0.085 | 0.050 |
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Bakulin, A.V.; Chumakova, L.S.; Kasparyan, S.O.; Kulkova, S.E. Impurity Combination Effect on Oxygen Absorption in α2-Ti3Al. Metals 2022, 12, 650. https://doi.org/10.3390/met12040650
Bakulin AV, Chumakova LS, Kasparyan SO, Kulkova SE. Impurity Combination Effect on Oxygen Absorption in α2-Ti3Al. Metals. 2022; 12(4):650. https://doi.org/10.3390/met12040650
Chicago/Turabian StyleBakulin, Alexander V., Lora S. Chumakova, Sergey O. Kasparyan, and Svetlana E. Kulkova. 2022. "Impurity Combination Effect on Oxygen Absorption in α2-Ti3Al" Metals 12, no. 4: 650. https://doi.org/10.3390/met12040650