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Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces

Published online by Cambridge University Press:  28 January 2018

Alexandre F. Fonseca,
Tao Liang,
Difan Zhang,
Kamal Choudhary,
Simon R. Phillpot and
Susan B. Sinnott
Alexandre F. Fonseca*
Affiliation:
Applied Physics Department, Institute of Physics “Gleb Wataghin”, University of Campinas – UNICAMP, Campinas, São Paulo, CEP 13083-859, Brazil.
Tao Liang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16801, United States.
Difan Zhang
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16801, United States.Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, United States.
Kamal Choudhary
Affiliation:
Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, United States.
Simon R. Phillpot
Affiliation:
Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, United States.
Susan B. Sinnott
Affiliation:
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16801, United States.
*
*(Email: afonseca@ifi.unicamp.br)
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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.

Keywords

simulationCTi

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MRS Advances , Volume 3 , Issue 8-9: Theory, Characterization and Modeling , 2018, pp. 457 - 462
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Copyright © Materials Research Society 2018 

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