Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory
Abstract
:1. Introduction
2. Spectral Quadrature
Spatial Coarse Graining
3. Discussion
3.1. Bulk Properties of Elements
3.2. Defects in Magnesium
4. Conclusions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Element | Crystal Structure | Method | Lattice Constant (a.u.) | Bulk Modulus (GPa) |
---|---|---|---|---|
Li | BCC | SQ [11] | 6.87 | 10.0 |
DFT [24] | 6.77 | 14.0 | ||
Expt. [24] | 6.77 | 13.3 | ||
Na | BCC | SQ [11] | 8.01 | 5.0 |
DFT [24] | 8.21 | 7.1 | ||
Expt. [24] | 8.21 | 7.3 | ||
Mg | HCP | SQ [10] | 5.866, 1.626 | 38.75 |
SQ [15] | 6.043, 1.629 | 38.50 | ||
DFT [25] | 5.877, 1.624 | 38.40 | ||
Expt. [26,27] | 6.066, 1.623 | 35.40 |
Isolated Defects | |||
---|---|---|---|
Formation Energy (eV) | |||
Vacancy | 0.846 | ||
Al solute | 25.756 | ||
Defect Pairs | |||
Nearest Neighbor | Formation Energy (eV) This Work | Binding Energy (eV) Ref. [15] | |
Divacancy | 1 | 1.565 | 0.127 |
2 | 1.596 | 0.195 | |
3 | 1.627 | 0.064 | |
4 | 1.659 | 0.033 | |
5 | 1.659 | 0.033 | |
6 | 1.659 | 0.033 | |
solute-vacancy | 1 | 25.956 | 0.254 |
2 | 26.583 | 0.195 | |
3 | 26.583 | 0.206 | |
4 | 26.722 | 0.125 | |
5 | 26.722 | 0.125 | |
6 | 26.722 | 0.125 | |
solute-solute | 1 | 1.066 | 0.238 |
2 | 1.081 | 0.223 | |
3 | 1.084 | 0.219 | |
4 | 1.112 | 0.191 | |
5 | 1.134 | 0.169 | |
6 | 1.166 | 0.138 |
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Ghosh, S. Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory. Appl. Mech. 2022, 3, 1080-1090. https://0-doi-org.brum.beds.ac.uk/10.3390/applmech3030061
Ghosh S. Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory. Applied Mechanics. 2022; 3(3):1080-1090. https://0-doi-org.brum.beds.ac.uk/10.3390/applmech3030061
Chicago/Turabian StyleGhosh, Swarnava. 2022. "Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory" Applied Mechanics 3, no. 3: 1080-1090. https://0-doi-org.brum.beds.ac.uk/10.3390/applmech3030061