skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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-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:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1435320
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
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. doi:10.1016/j.commatsci.2018.04.006.
Nandwana, Peeyush, Gupta, Niraj, Srinivasan, Srivilliputhur G., and Banerjee, Rajarshi. Fri . "A first principles study of commonly observed planar defects in Ti/TiB system". United States. doi: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},
journal = {Computational Materials Science},
number = C,
volume = 150,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share: