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Title: Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces

Abstract

ABSTRACT Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work [ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental resultsmore » mentioned above.« less

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1470293
DOE Contract Number:  
SC0012577
Resource Type:
Journal Article
Journal Name:
MRS Advances
Additional Journal Information:
Journal Volume: 3; Journal Issue: 8-9; Related Information: UNCAGE-ME partners with Georgia Institute of Technology (lead); Lehigh University; Oak Ridge National Laboratory; University of Alabama; University of Florida; University of Wisconsin; Washington University in St. Louis; Journal ID: ISSN 2059-8521
Publisher:
Materials Research Society (MRS)
Country of Publication:
United States
Language:
English
Subject:
catalysis (heterogeneous), defects, membrane, carbon capture, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., and Sinnott, Susan B. Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces. United States: N. p., 2018. Web. doi:10.1557/adv.2018.115.
Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., & Sinnott, Susan B. Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces. United States. doi:10.1557/adv.2018.115.
Fonseca, Alexandre F., Liang, Tao, Zhang, Difan, Choudhary, Kamal, Phillpot, Simon R., and Sinnott, Susan B. Mon . "Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces". United States. doi:10.1557/adv.2018.115.
@article{osti_1470293,
title = {Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces},
author = {Fonseca, Alexandre F. and Liang, Tao and Zhang, Difan and Choudhary, Kamal and Phillpot, Simon R. and Sinnott, Susan B.},
abstractNote = {ABSTRACT Physical and chemical properties of graphene-metal interfaces have been largely examined with the objective of producing nanostructured carbon-based electronic devices. Although electronic properties are key to such devices, appropriate structural, thermal and mechanical properties are important for device performance as well. One of the most studied is the graphene-titanium (G-Ti) interface. Titanium is a low density, high strength versatile metal that can form alloys with desirable properties for applications ranging from aerospace to medicine. Small clusters and thin films of titanium deposited on graphene have also been examined. However, while some experiments show that thin films of titanium on graphene can be removed without damaging graphene hexagonal structure, others reported the formation of titanium-carbide (TiC) at G-Ti interfaces. In a previous work [ACS Appl. Mater. Interfaces, 2017, 9 (38), pp 33288-33297], we have shown that pristine G-Ti interfaces are resilient to large thermal fluctuations even when G-Ti structures lie on curved or kinked substrates. Here, using classical molecular dynamics with the third-generation Charge Optimized Many Body (COMB3) potential, we show that di-interstitial defective G-Ti structures on a copper substrate with a relatively large curvature kink, present signs of TiC formation. This result might help explain the different experimental results mentioned above.},
doi = {10.1557/adv.2018.115},
journal = {MRS Advances},
issn = {2059-8521},
number = 8-9,
volume = 3,
place = {United States},
year = {2018},
month = {1}
}