Ab initio Study of He Stability in hcp-Ti
Journal Article
·
· Chinese Physics Letters, 27(12):123102
The stability of He in hcp-Ti was studied using ab initio method based on density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms has been used to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1009751
- Report Number(s):
- PNNL-SA-76648; AT6020100
- Journal Information:
- Chinese Physics Letters, 27(12):123102, Journal Name: Chinese Physics Letters, 27(12):123102 Journal Issue: 12 Vol. 27; ISSN 0256-307X; ISSN CPLEEU
- Country of Publication:
- United States
- Language:
- English
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