Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten
Abstract
:1. Introduction
2. Computational Details
2.1. O Solution and Migration Energies under Strain
- (i)
- Hydrostatic strain:
- (ii)
- Volume-conserving shear:
2.2. Screw Dislocation–O Interaction
3. Results
3.1. Oxygen Atom Stability in Bulk Tungsten
3.2. Oxygen Migration in Bulk Tungsten
3.3. Screw Dislocation–Oxygen Interaction in Tungsten
4. Discussion
5. Conclusions
- We have conducted electronic structure calculations of the fundamental energetics of oxygen atoms in tungsten, including the heat of solution, migration energies, activation volumes, and interaction energy with screw dislocation cores.
- Oxygen atoms are preferentially found in tetrahedral lattice sites, with solution energies of eV. The substitutional heat of solution (an O atom associated with a vacant site) was found to be eV.
- The migration energy for the tetrahedral→tetrahedral transition in the bulk is 0.20 eV. This energy is modified by stress according to activation volumes of and for volumetric and shear deformations, respectively.
- The interaction energy between a screw dislocation core and an O atom depends on the relative position of the oxygen, but it is found to be either 1.20 or 1.83 eV, depending on the final configuration. We find that this is due to the accommodation of the large local distortions induced by the O atom in the lattice, which is seen to lead to a core reconstruction from an easy core configuration to a hard core one when O atoms are present.
- In most cases, once absorbed at a screw dislocation core, O atoms are seen to induce a dislocation core transformation from an easy core configuration to a hard core one.
- These calculations will serve to parameterize mesoscale models of material deformation by dislocation slip.
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
Appendix A. Compilation of DFT Results for Dislocation Core–Oxygen Atom Interaction Energy Calculations
O-Atom | Distance between | Distance between | Final Core | Uncorrected | Corrected | |||
---|---|---|---|---|---|---|---|---|
Location (NN) | Cores () | Oxygen Atoms () | Configuration | (eV) | (eV) | |||
initial | final | initial | final | initial | final | |||
1 | 2 | 7.5 | 7.5 | 7.5 | 6.5 | hard | ||
2 | 2 | 7.5 | 8.5 | 7.5 | 7.5 | hard | ||
3 | 2/5 | 7.5 | 7.5 | 7.5 | 7.5 | hard/ext.easy | ||
4 | 2 | 7.5 | 7.5 | 7.5 | 7.5 | hard | ||
5 | 5 | 7.5 | 7.5 | 7.5 | 7.5 | ext. easy | ||
6 | 2 | 7.5 | 7.5 | 7.5 | 7.5 | hard |
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Å) | (eV) | (eV) |
---|---|---|
1.23 (O) | ||
2.76 () | ||
5.52 () |
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Zhao, Y.; Dezerald, L.; Marian, J. Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten. Metals 2019, 9, 252. https://doi.org/10.3390/met9020252
Zhao Y, Dezerald L, Marian J. Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten. Metals. 2019; 9(2):252. https://doi.org/10.3390/met9020252
Chicago/Turabian StyleZhao, Yue, Lucile Dezerald, and Jaime Marian. 2019. "Electronic Structure Calculations of Oxygen Atom Transport Energetics in the Presence of Screw Dislocations in Tungsten" Metals 9, no. 2: 252. https://doi.org/10.3390/met9020252