Structure and energetics of interlayer dislocations in bilayer graphene
Abstract
We present a general hybrid model based upon the continuum generalized Peierls-Nabarro model (with density functional theory parametrization) to describe interlayer dislocations in bilayer systems. In this model, the bilayer system is divided into two linear elastic 2D sheets. The strains in each sheet can be relaxed by both elastic in-plane deformation and out-of-plane buckling; this deformation is described via classical linear elastic thin plate theory. The interlayer bonding between these two sheets is described by a three-dimensional generalized stacking-fault energy (GSFE) determined from first principle calculations and based upon the relative displacement between the sheets. The structure and energetics of various interlayer dislocations in bilayer graphene was determined by minimizing the elastic and bonding energy with respect to all displacements. The dislocations break into partials, and pronounced buckling is observed at the partial dislocation locations to relax the strain induced by their edge components. Here, the partial dislocation core width is reduced by buckling. An analytical model is also developed based upon the results obtained in numerical simulation. We develop an analytical model for the bilayer structure and energy and show that these predictions are in excellent agreement with the numerical results.
- Authors:
-
- Univ. of Pennsylvania, Philadelphia, PA (United States)
- Hong Kong Univ. of Science and Technology, Hong Kong (China)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); Hong Kong Research Grants Council General Research Fund
- OSTI Identifier:
- 1371110
- Alternate Identifier(s):
- OSTI ID: 1237402
- Grant/Contract Number:
- SC0012575; 606313
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 93; Journal Issue: 8; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; catalysis (heterogeneous); solar (photovoltaic); energy storage (including batteries and capacitors); hydrogen and fuel cells; defects; mechanical behavior; materials and chemistry by design; synthesis (novel materials); disclinations & dislocations; stacking faults; bilayer films; graphene; first-principles calculations
Citation Formats
Dai, Shuyang, Xiang, Yang, and Srolovitz, David J. Structure and energetics of interlayer dislocations in bilayer graphene. United States: N. p., 2016.
Web. doi:10.1103/PhysRevB.93.085410.
Dai, Shuyang, Xiang, Yang, & Srolovitz, David J. Structure and energetics of interlayer dislocations in bilayer graphene. United States. https://doi.org/10.1103/PhysRevB.93.085410
Dai, Shuyang, Xiang, Yang, and Srolovitz, David J. Mon .
"Structure and energetics of interlayer dislocations in bilayer graphene". United States. https://doi.org/10.1103/PhysRevB.93.085410. https://www.osti.gov/servlets/purl/1371110.
@article{osti_1371110,
title = {Structure and energetics of interlayer dislocations in bilayer graphene},
author = {Dai, Shuyang and Xiang, Yang and Srolovitz, David J.},
abstractNote = {We present a general hybrid model based upon the continuum generalized Peierls-Nabarro model (with density functional theory parametrization) to describe interlayer dislocations in bilayer systems. In this model, the bilayer system is divided into two linear elastic 2D sheets. The strains in each sheet can be relaxed by both elastic in-plane deformation and out-of-plane buckling; this deformation is described via classical linear elastic thin plate theory. The interlayer bonding between these two sheets is described by a three-dimensional generalized stacking-fault energy (GSFE) determined from first principle calculations and based upon the relative displacement between the sheets. The structure and energetics of various interlayer dislocations in bilayer graphene was determined by minimizing the elastic and bonding energy with respect to all displacements. The dislocations break into partials, and pronounced buckling is observed at the partial dislocation locations to relax the strain induced by their edge components. Here, the partial dislocation core width is reduced by buckling. An analytical model is also developed based upon the results obtained in numerical simulation. We develop an analytical model for the bilayer structure and energy and show that these predictions are in excellent agreement with the numerical results.},
doi = {10.1103/PhysRevB.93.085410},
journal = {Physical Review B},
number = 8,
volume = 93,
place = {United States},
year = {Mon Feb 08 00:00:00 EST 2016},
month = {Mon Feb 08 00:00:00 EST 2016}
}
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