A first principles study of commonly observed planar defects in Ti/TiB system
Abstract
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.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Univ. of North Texas, Denton, TX (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1435320
- Alternate Identifier(s):
- OSTI ID: 1778328
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 150; Journal Issue: C; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Titanium; Titanium boride; Interfaces; DFT; NEB
Citation Formats
Nandwana, Peeyush, Gupta, Niraj, Srinivasan, Srivilliputhur G., and Banerjee, Rajarshi. A first principles study of commonly observed planar defects in Ti/TiB system. United States: N. p., 2018.
Web. doi:10.1016/j.commatsci.2018.04.006.
Nandwana, Peeyush, Gupta, Niraj, Srinivasan, Srivilliputhur G., & Banerjee, Rajarshi. A first principles study of commonly observed planar defects in Ti/TiB system. United States. https://doi.org/10.1016/j.commatsci.2018.04.006
Nandwana, Peeyush, Gupta, Niraj, Srinivasan, Srivilliputhur G., and Banerjee, Rajarshi. 2018.
"A first principles study of commonly observed planar defects in Ti/TiB system". United States. https://doi.org/10.1016/j.commatsci.2018.04.006. https://www.osti.gov/servlets/purl/1435320.
@article{osti_1435320,
title = {A first principles study of commonly observed planar defects in Ti/TiB system},
author = {Nandwana, Peeyush and Gupta, Niraj and Srinivasan, Srivilliputhur G. and Banerjee, Rajarshi},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2018.04.006},
url = {https://www.osti.gov/biblio/1435320},
journal = {Computational Materials Science},
issn = {0927-0256},
number = C,
volume = 150,
place = {United States},
year = {Fri Apr 20 00:00:00 EDT 2018},
month = {Fri Apr 20 00:00:00 EDT 2018}
}
Web of Science
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Works referencing / citing this record:
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