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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization: From 2D to Bulk Materials
Presentation Title Stability of Combined Depositions of Graphene and Gallium Nitride on Silicon Carbide: Interfacial Energies and Phonons
Author(s) Yi Wang, Rafael Vila, Yu-Chuan Lin, Joshua Robinson, Zakaria Al Balushi, Joan Redwing, Zi-Kui Liu, Long-Qing Chen
On-Site Speaker (Planned) Yi Wang
Abstract Scope Stability of combined depositions of graphene and boron nitride on silicon carbide are studied by first-principles approaches in terms of interfacial energies and phonons. The Van der Waals interactions are accounted under revised-TPSS selfconsistent meta-generalized gradient approximation within the projector-augmented-wave method. The vibration induced dipole-dipole interactions are accounted by mixed-space approach. The results include: i) stabilities and phonons of 2H-SiC, 3C-SiC, 4H-SiC, 5R-SiC, 6H-SiC; ii) stabilities and phonons of graphene and graphite; iii) stabilities and phonons of cubic and hexagonal GaN; iv) interfacial energy of thin film made between graphene and 6H-SiC; v) interfacial energy of thin film made between GaN and 6H-SiC; vi) interfacial energies of interfacial energy of thin film made by the composite deposition of graphene and GaN on 6H-SiC.
Proceedings Inclusion? Planned: A print-only volume


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