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

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

doi:10.1016/j.commatsci.2018.04.006

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

Journal Article · Fri Apr 20 00:00:00 EDT 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.04.006· OSTI ID:1435320

^[1]; Gupta, Niraj ^[2]; Srinivasan, Srivilliputhur G. ^[2]; Banerjee, Rajarshi ^[2]

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-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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

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

Citation Metrics:

Cited by: 15 works

Citation information provided by
Web of Science

References (32)

Influence of boron addition on microstructure and mechanical properties of dental cast titanium alloys Zhu, Jun; Kamiya, Akira; Yamada, Takahiko Materials Science and Engineering: A, Vol. 339, Issue 1-2 https://doi.org/10.1016/S0921-5093(02)00102-8	journal	January 2003
The automotive application of discontinuously reinforced TiB-Ti composites Saito, Takashi JOM, Vol. 56, Issue 5 https://doi.org/10.1007/s11837-004-0125-3	journal	May 2004
Mechanical properties of Ti-6Al-4V/TiB composites with randomly oriented and aligned TiB reinforcements Gorsse, S.; Miracle, D. B. Acta Materialia, Vol. 51, Issue 9 https://doi.org/10.1016/S1359-6454(02)00510-4	journal	May 2003
Influence of minor addition of boron on tensile and fatigue properties of wrought Ti–6Al–4V alloy Singh, Gaurav; Sen, Indrani; Gopinath, K. Materials Science and Engineering: A, Vol. 540 https://doi.org/10.1016/j.msea.2012.01.119	journal	April 2012
The Influence of a Small Boron Addition on the Microstructure and Mechanical Properties of Ti-6Al-4V Fabricated by Metal Injection Moulding Ferri, Orley Milagres; Ebel, Thomas; Bormann, Rüdiger Advanced Engineering Materials, Vol. 13, Issue 5 https://doi.org/10.1002/adem.201000280	journal	January 2011
TiBw-reinforced Ti composites: Processing, properties, application prospects, and research needs Ravi Chandran, K. S.; Panda, K. B.; Sahay, S. S. JOM, Vol. 56, Issue 5 https://doi.org/10.1007/s11837-004-0127-1	journal	May 2004
Development of solidification microstructure in boron-modified alloy Ti–6Al–4V–0.1B Roy, Shibayan; Suwas, Satyam; Tamirisakandala, S. Acta Materialia, Vol. 59, Issue 14 https://doi.org/10.1016/j.actamat.2011.05.023	journal	August 2011
Grain refinement of cast titanium alloys via trace boron addition Tamirisakandala, S.; Bhat, R. B.; Tiley, J. S. Scripta Materialia, Vol. 53, Issue 12 https://doi.org/10.1016/j.scriptamat.2005.08.020	journal	December 2005
Effects of boron on microstructure in cast titanium alloys Bermingham, M. J.; McDonald, S. D.; Nogita, K. Scripta Materialia, Vol. 59, Issue 5 https://doi.org/10.1016/j.scriptamat.2008.05.002	journal	September 2008
Microstructural effects on the mechanical behavior of B-modified Ti–6Al–4V alloys Sen, I.; Tamirisakandala, S.; Miracle, D. Acta Materialia, Vol. 55, Issue 15 https://doi.org/10.1016/j.actamat.2007.05.009	journal	September 2007
Formation of equiaxed alpha in TiB reinforced Ti alloy composites Hill, D.; Banerjee, R.; Huber, D. Scripta Materialia, Vol. 52, Issue 5 https://doi.org/10.1016/j.scriptamat.2004.10.019	journal	March 2005
The influence of trace boron addition on grain growth kinetics of the beta phase in the beta titanium alloy Ti–15Mo–2.6Nb–3Al–0.2Si Cherukuri, B.; Srinivasan, R.; Tamirisakandala, S. Scripta Materialia, Vol. 60, Issue 7 https://doi.org/10.1016/j.scriptamat.2008.11.040	journal	April 2009
Nucleation and growth of α-Ti on TiB precipitates in Ti–15Mo–2.6Nb–3Al–0.2Si–0.12B Sasaki, T. T.; Fu, B.; Torres, K. Philosophical Magazine, Vol. 91, Issue 6 https://doi.org/10.1080/14786435.2010.533134	journal	February 2011
On the correlation between the morphology of α and its crystallographic orientation relationship with TiB and β in boron-containing Ti–5Al–5Mo–5V–3Cr–0.5Fe alloy Nandwana, P.; Nag, S.; Hill, D. Scripta Materialia, Vol. 66, Issue 8 https://doi.org/10.1016/j.scriptamat.2012.01.011	journal	April 2012
Formation of equiaxed alpha and titanium nitride precipitates in spark plasma sintered TiB/Ti–6Al–4V composites Nandwana, P.; Hwang, J. Y.; Koo, M. Y. Materials Letters, Vol. 83 https://doi.org/10.1016/j.matlet.2012.05.132	journal	September 2012
Microstructure and Texture Evolution During Sub-Transus Thermomechanical Processing of Ti-6Al-4V-0.1B Alloy: Part I. Hot Rolling in (α + β) Phase Field Roy, Shibayan; Suwas, Satyam Metallurgical and Materials Transactions A, Vol. 44, Issue 7 https://doi.org/10.1007/s11661-013-1672-4	journal	March 2013
Microstructure evolution in tial alloys with b additions: Conventional solidification Hyman, M. E.; McCullough, C.; Valencia, J. J. Metallurgical Transactions A, Vol. 20, Issue 9 https://doi.org/10.1007/BF02663215	journal	September 1989
Microstructural characterization of TiB in in situ synthesized titanium matrix composites prepared by common casting technique Lu, Weijie; Zhang, Di; Zhang, Xiaonong Journal of Alloys and Compounds, Vol. 327, Issue 1-2 https://doi.org/10.1016/S0925-8388(01)01445-1	journal	August 2001
Structure of TiB precipitates in laser deposited in situ, Ti-6Al-4V–TiB composites Genç, A.; Banerjee, R.; Hill, D. Materials Letters, Vol. 60, Issue 7 https://doi.org/10.1016/j.matlet.2005.10.033	journal	April 2006
Comparison of microstructural evolution in laser-deposited and arc-melted In-Situ Ti-TiB composites Banerjee, R.; Genç, A.; Collins, P. C. Metallurgical and Materials Transactions A, Vol. 35, Issue 7 https://doi.org/10.1007/s11661-004-0162-0	journal	July 2004
Growth Mechanism of In Situ TiB Whiskers in Spark Plasma Sintered TiB/Ti Metal Matrix Composites Feng, Haibo; Zhou, Yu; Jia, Dechang Crystal Growth & Design, Vol. 6, Issue 7 https://doi.org/10.1021/cg050443k	journal	July 2006
HREM study of TiB/Ti interfaces in a TiB-TiC in situ composite Lu, Weijie; Zhang, Di; Zhang, Xiaonong Scripta Materialia, Vol. 44, Issue 7 https://doi.org/10.1016/S1359-6462(01)00663-7	journal	April 2001
The evolution of microstructure in a laser clad TiB–Ti composite coating Kooi, B. J.; Pei, Y. T.; De Hosson, J. Th. M. Acta Materialia, Vol. 51, Issue 3 https://doi.org/10.1016/S1359-6454(02)00475-5	journal	February 2003
Characterization of the microstructure in TiB-whisker reinforced Ti alloy matrix composite Li, D. X.; Ping, D. H.; Lu, Y. X. Materials Letters, Vol. 16, Issue 6 https://doi.org/10.1016/0167-577X(93)90201-8	journal	June 1993
Stacking faults formation mechanism of in situ synthesized TiB whiskers Feng, Haibo; Zhou, Yu; Jia, Dechang Scripta Materialia, Vol. 55, Issue 8 https://doi.org/10.1016/j.scriptamat.2006.07.006	journal	October 2006
The evolution of metastable borides in a TiAlB alloy De Graef, M.; Löfvander, J. P. A.; McCullough, C. Acta Metallurgica et Materialia, Vol. 40, Issue 12 https://doi.org/10.1016/0956-7151(92)90053-H	journal	December 1992
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
TEM characterization of symbiosis structure of in situ TiC and TiB prepared by reactive processing of Ti–B4C Ni, D. R.; Geng, L.; Zhang, J. Materials Letters, Vol. 62, Issue 4-5 https://doi.org/10.1016/j.matlet.2007.06.033	journal	February 2008
Classical potential describes martensitic phase transformations between the $α$ , $β$ , and $ω$ titanium phases Hennig, R. G.; Lenosky, T. J.; Trinkle, D. R. Physical Review B, Vol. 78, Issue 5 https://doi.org/10.1103/PhysRevB.78.054121	journal	August 2008
The structure of complex monoborides in γ-TiAl alloys with Ta and B additions De Graef, M.; Löfvander, J. P. A.; Levi, C. G. Acta Metallurgica et Materialia, Vol. 39, Issue 10 https://doi.org/10.1016/0956-7151(91)90019-W	journal	October 1991
Influence of stacking-fault energy on high temperature creep of alpha titanium alloys Guo, Z.; Miodownik, A. P.; Saunders, N. Scripta Materialia, Vol. 54, Issue 12 https://doi.org/10.1016/j.scriptamat.2006.02.036	journal	June 2006
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000

Cited By (2)

Regulation of the Interface Binding and Elastic Properties of SiC/Ti via Doping‐Induced Electronic Localization Zhang, Tingbo; Chen, Yongtao; Xie, Haonan physica status solidi (b), Vol. 257, Issue 1 https://doi.org/10.1002/pssb.201900163	journal	September 2019
Strain induced additional growth and high integrity of TiB-whiskers in titanium matrix composite: intrinsic mechanisms and superior strengthening effects Hu, Zheng-Yang; Zhang, Zhao-Hui; Cheng, Xing-Wang Materials Research Express, Vol. 6, Issue 12 https://doi.org/10.1088/2053-1591/ab406d	journal	November 2019

Similar Records

Growth mechanism of in situ synthesized TiB{sub w} in titanium matrix composites prepared by common casting technique

Journal Article · Tue Jul 15 00:00:00 EDT 2008 · Materials Characterization · OSTI ID:1435320

Xiao, L; Geng, K; Qin, J N; +1 more

Microstructure of the Ti{sub 3}Al(Nb)/TiB composite produced by combustion synthesis

Journal Article · Wed Nov 01 00:00:00 EST 1995 · Metallurgical Transactions, A · OSTI ID:1435320

Yang, W Y; Yi, H C; Petric, A

Nano-scale microstructure damage by neutron irradiations in a novel Boron-11 enriched TiB₂ ultra-high temperature ceramic

Journal Article · Mon Nov 19 00:00:00 EST 2018 · Acta Materialia · OSTI ID:1435320

Bhattacharya, Arunodaya; Parish, Chad M.; Koyanagi, Takaaki; +6 more

Related Subjects

36 MATERIALS SCIENCE
Titanium
Titanium boride
Interfaces
DFT
NEB

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

Citation Formats

References (32)

Cited By (2)

Similar Records

Related Subjects