Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces
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MRS Advances © 2018 Materials Research Society DOI: 10.1557/adv.2018.115
Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces Alexandre F. Fonseca1 Tao Liang2, Difan Zhang2,3, Kamal Choudhary3, Simon R. Phillpot3 and Susan B. Sinnott2 1 Applied Physics Department, Institute of Physics “Gleb Wataghin”, University of Campinas – UNICAMP, Campinas, São Paulo, CEP 13083-859, Brazil.
2
Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA 16801, United States.
3 Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, United States.
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.
INTRODUCTION The special electronic properties of graphene motivated research on the development of new electronic nanodevices [1,2]. Independent of graphene zero bandgap limitations [3], a key feature towards the production of such electronic nanodevices is the knowledge of the structure-property relationships of graphene-metal interfaces [46].
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The literature about graphene-titanium (G-Ti) structures shows, for example, that titanium thin films physisorb to graphene [7,8], possess high electric contact resistance [6] and have great potential for water dissociation [9] and hydrogen storage [10]. However, there is controversy regarding the formation of titanium-carbide (TiC) at G-Ti interfaces. While some experiments show t
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