Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
arXiv:1806.07936 · doi:10.1039/C8CP05159C
Abstract
We use a phase field crystal model to generate large-scale bicrystalline and polycrystalline single-layer hexagonal boron nitride (h-BN) samples and employ molecular dynamics (MD) simulations with the Tersoff many-body potential to study their heat transport properties. The Kapitza thermal resistance across individual h-BN grain boundaries is calculated using the inhomogeneous nonequilibrium MD method. The resistance displays strong dependence on the tilt angle, the line tension and the defect density of the grain boundaries. We also calculate the thermal conductivity of pristine h-BN and polycrystalline h-BN with different grain sizes using an efficient homogeneous nonequilibrium MD method. The in-plane and the out-of-plane (flexural) phonons exhibit different grain size scalings of the thermal conductivity in polycrystalline h-BN and the extracted Kapitza conductance is close to that of large-tilt-angle grain boundaries in bicrystals.
arXiv comment12 pages, 9 figures, 2 tables, bicrystalline and polycrystalline samples available
References in corpus (18)
- Modeling Elasticity in Crystal Growth
- Modeling Elastic and Plastic Deformations in Non-Equilibrium Processing Using Phase Field Crystals
- Topological Defects in Graphene: Dislocations and Grain Boundaries
- Thermal Conductivity and Phonon Transport in Suspended Few-Layer Hexagonal Boron Nitride
- Force and heat current formulas for many-body potentials in molecular dynamics simulation with applications to thermal conductivity calculations
- Efficient molecular dynamics simulations with many-body potentials on graphics processing units
- Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride
- Thermal conductivity decomposition in two-dimensional materials: Application to graphene
- Superior thermal conductivity in suspended bilayer hexagonal boron nitride
- High thermal conductivity of hexagonal boron nitride laminates
- Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon
- Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
- Accelerated molecular dynamics force evaluation on graphics processing units for thermal conductivity calculations
- On Calculation of Thermal Conductivity from Einstein Relation in Equilibrium MD
- Kapitza thermal resistance across individual grain boundaries in graphene
- Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials
- Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
- Thermal transport properties of single-layer black phosphorous from extensive molecular dynamics simulations
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- Phase field crystal model for heterostructures
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- Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials
- Influence of dislocations in multilayer graphene stacks: A phase field crystal study