| Autor: |
Yang, L., Peng, S. M., Long, X. G., Gao, F., Heinisch, H. L., Kurtz, R. J., Zu, X. T. |
| Předmět: |
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| Zdroj: |
Journal of Applied Physics; Mar2010, Vol. 107 Issue 5, p054903-054909, 7p, 2 Diagrams, 5 Charts, 4 Graphs |
| Abstrakt: |
Ab initio calculations based on density functional theory have been performed to determine the properties of self-interstitial atoms (SIAs), vacancies, and single H and He atoms in hcp-Er. The results show that the most stable configuration for a SIA is a basal octahedral configuration, while the octahedral (O), basal split, and crowdion (C) interstitial configurations are less stable, followed by the split <0001> dumbbell and tetrahedral configurations. For both H and He defects, the formation energy of an interstitial atom is less than that of a substitutional atom in hcp-Er. Furthermore, the tetrahedral interstitial position is more stable than an octahedral position for both He and H interstitials. The hybridization of the He and H defects with Er atoms has been used to explain the relative stabilities of these defects in hcp-Er. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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