First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium
First-principles calculations within density functional theory have been performed to investigate the behaviors of helium in α-zirconium. The most favorable interstitial site for He in α-Zr is not an ordinary tetrahedral or octahedral site, but a basal octahedral site with a formation energy as low...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2014-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2014/929750 |