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

Peeyush Nandwana; Niraj Gupta; Srivilliputhur G. Srinivasan; Rajarshi Banerjee

doi:10.1016/j.commatsci.2018.04.006

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

Peeyush Nandwana, Niraj Gupta, Srivilliputhur G. Srinivasan, Rajarshi Banerjee

Materials for Advanced Manufacturing

Research output: Contribution to journal › Article › peer-review

23 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	197-201
Number of pages	5
Journal	Computational Materials Science
Volume	150
DOIs	https://doi.org/10.1016/j.commatsci.2018.04.006
State	Published - Jul 2018

Funding

The authors gratefully acknowledge the financial support from NSF DMREF and TACC cluster for the computational resources. Author P.N. also acknowledges U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Keywords

DFT
Interfaces
NEB
Titanium
Titanium boride

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10.1016/j.commatsci.2018.04.006

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title = "A first principles study of commonly observed planar defects in Ti/TiB system",

abstract = "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.",

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AU - Nandwana, Peeyush

AU - Gupta, Niraj

AU - Srinivasan, Srivilliputhur G.

AU - Banerjee, Rajarshi

PY - 2018/7

Y1 - 2018/7

N2 - 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.

AB - 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.

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

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