A first principles study of commonly observed planar defects in Ti/TiB system
Journal Article
·
· Computational Materials Science
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of North Texas, Denton, TX (United States)
Here, TiB exhibits a hexagonal cross-section with growth faults on (1 0 0) planes and contains B27-Bf bicrystals. The hexagonal cross-section is presently explained by surface free energy minimization principle. We show that interfacial energy calculations explain the longer (1 0 0) facet compared to (1 0 1) type facets whereas free surface energy arguments do not provide the true picture. No quantitative explanation of stacking faults and B27-Bf interfaces in TiB exists. We show that the low formation energy of stacking faults and B27-Bf interfaces explain their abundance. The low energy barrier for Bf formation is shown to be responsible for their presence in TiB.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- Grant/Contract Number:
- AC05-00OR22725
- OSTI ID:
- 1435320
- Alternate ID(s):
- OSTI ID: 1778328
- Journal Information:
- Computational Materials Science, Vol. 150, Issue C; ISSN 0927-0256
- Publisher:
- ElsevierCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Cited by: 15 works
Citation information provided by
Web of Science
Web of Science
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