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Title: A first principles study of commonly observed planar defects in Ti/TiB system

Here, TiB exhibits a hexagonal cross-section with growth faults on (1 0 0) planes and contains B27-B f 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-B f interfaces in TiB exists. We show that the low formation energy of stacking faults and B27-B f interfaces explain their abundance. The low energy barrier for B f formation is shown to be responsible for their presence in TiB.
Authors:
ORCiD logo [1] ;  [2] ;  [2] ;  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of North Texas, Denton, TX (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 150; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Titanium; Titanium boride; Interfaces; DFT; NEB
OSTI Identifier:
1435320

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., 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. doi: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. doi:10.1016/j.commatsci.2018.04.006.
@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},
journal = {Computational Materials Science},
number = C,
volume = 150,
place = {United States},
year = {2018},
month = {4}
}