Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures
This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements in both the face-centered cubic (fcc) and hexagonal close packing (hcp) crystal...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2014-01-01
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| Series: | New Journal of Physics |
| Online Access: | https://doi.org/10.1088/1367-2630/16/1/015018 |