arXiv subjects

Jian-Sheng Wang

Publications and source records attributed to Jian-Sheng Wang.

At least 127 records · Page 7Linked to original sources

arXiv2010

Self-repairing in single-walled carbon nanotubes by heat treatment

Structure transformation by heat treatment in single-walled carbon nanotubes (SWCNT) is investigated using molecular dynamics simulation. The critical temperature for the collapse of pure SWCNT is as high as 4655 K due to strong covalent carbon-carbon bonding. Above 2000 K, the cross section of SWCNT changes from circle to ellipse. The self-repairing capability is then investigated and two efficient processes are observed for the SWCNT to repair themselves. (1) In the first mechanism, vacancy defects aggregate to form a bigger hole, and a bottleneck junction is constructed nearby. (2) In the second mechanism, a local curvature is generated around the isolate vacancy to smooth the SWCNT. Benefit from the powerful self-repairing capability, defective SWCNT can seek a stable configuration at high temperatures; thus the critical temperature for collapse is insensitive to the vacancy defect density.

cond-mat.mtrl-sci↗

arXiv2010

Mechanism of phonon localized edge modes

The phonon localized edge modes are systematically studied, and two conditions are proposed for the existence of the localized edge modes: (I) coupling between different directions ($x$, $y$ or $z$) in the interaction; (II) different boundary conditions in three directions. The generality of these two conditions is illustrated by different lattice structures: one-dimensional (1D) chain, 2D square lattice, 2D graphene, 3D simple cubic lattice, 3D diamond structure, etc; and with different potentials: valence force field model, Brenner potential, etc.

cond-mat.mtrl-sci↗

arXiv2010

Ballistic thermal rectification in nanoscale three-terminal junctions

We study ballistic thermal transport in three-terminal atomic nanojunctions by the nonequilibrium Green's function method. We find that there is ballistic thermal rectification in asymmetric three-terminal structures because of the incoherent phonon scattering from the control terminal. With spin-phonon interaction, we also find the ballistic thermal rectification even in symmetric three-terminal paramagnetic structures.

cond-mat.mes-hall↗

arXiv2010

Transient behavior of heat transport in a thermal switch

We study the time-dependent transport of heat in a nanoscale thermal switch. The switch consists of left and right leads that are initially uncoupled. During switch-on the coupling between the leads is abruptly turned on. We use the nonequilibrium Green's function formalism and numerically solve the constructed Dyson equation to determine the nonperturbative heat current. At the transient regime we find that the current initially flows simultaneously into both of the leads and then afterwards oscillates between flowing into and out of the leads. At later times the oscillations decay away and the current settles into flowing from the hotter to the colder lead. We find the transient behavior to be influenced by the extra energy added during switch-on. Such a transient behavior also exists even when there is no temperature difference between the leads. The current at the long-time limit approaches the steady-state value independently calculated from the Landauer formula.

cond-mat.mes-hall↗

arXiv2010

Elastic and non-linear stiffness of graphene: a simple approach

The recent experiment [Science \textbf{321}, 385 (2008)] on the Young's modulus and third-order elastic stiffness of graphene are well explained in a very simple approach, where the graphene is described by a simplified system and the force constant for the non-linear interaction is estimated from the Tersoff-Brenner potential.

cond-mat.mtrl-sci↗

arXiv2009

Phonon Hall Effect in Four-Terminal Junctions

Using an exact nonequilibrium Green's function formulism, the phonon Hall effect for paramagnetic dielectrics is studied in a four-terminal device setting. The temperature difference in the transverse direction of the heat current is calculated for two-dimensional models with the magnetic field perpendicular to the plane. We find a surprising result that the square lattice does not have the phonon Hall effect while a honeycomb lattice has. This can be explained by symmetry. The temperature difference changes sign if the magnetic field is sufficiently large.

cond-mat.mes-hall↗

arXiv2009

Thermal expansion in carbon nanotubes and graphene: nonequilibrium Green's function approach

The nonequilibrium Green's function method is applied to investigate the coefficient of thermal expansion (CTE) in single-walled carbon nanotubes (SWCNT) and graphene. It is found that atoms deviate about 1% from equilibrium positions at T=0 K, resulting from the interplay between quantum zero-point motion and nonlinear interaction. The CTE in SWCNT of different sizes is studied and analyzed in terms of the competition between various vibration modes. As a result of this competition, the axial CTE is positive in the whole temperature range, while the radial CTE is negative at low temperatures. In graphene, the CTE is very sensitive to the substrate. Without substrate, CTE has large negative region at low temperature and very small value at high temperature limit, and the value of CTE at T=300 K is $-6\times 10^{-6}$ K$^{-1}$ which is very close to recent experimental result, $-7\times 10^{-6}$ K$^{-1}$ (Nat. Nanotechnol. \textbf{10}, 1038 (2009)). A very weak substrate interaction (about 0.06% of the in-plane interaction) can largely reduce the negative CTE region and greatly enhance the value of CTE. If the substrate interaction is strong enough, the CTE will be positive in whole temperature range and the saturate value at high temperature reaches $2.0\times 10^{-5}$ K$^{-1}$.

cond-mat.mtrl-sci↗

arXiv2009

Reversal of Thermal Rectification in Quantum Systems

We study thermal transport in anisotropic Heisenberg spin chains using the quantum master equation. It is found that thermal rectification changes sign when the external homogeneous magnetic field is varied. This reversal also occurs when the magnetic field becomes inhomogeneous. Moreover, we can tune the reversal of rectification by temperatures of the heat baths, the anisotropy and size of the spin chains.

cond-mat.stat-mech↗

arXiv2009

Young's modulus of Graphene: a molecular dynamics study

The Young's modulus of graphene is investigated through the intrinsic thermal vibration in graphene which is `observed' by molecular dynamics, and the results agree quite well with the recent experiment [Science \textbf{321}, 385 (2008)]. This method is further applied to show that the Young's modulus of graphene: 1. increases with increasing size and saturation is reached after a threshold value of the size; 2. increases from 0.95 TPa to 1.1 TPa as temperature increases in the region [100, 500]K; 3. is insensitive to the isotopic disorder in the low disorder region ($< 5%$), and decreases gradually after further increasing the disorder percentage.

cond-mat.mtrl-sci↗

arXiv2009

Edge states induce boundary temperature jump in molecular dynamics simulation of heat conduction

We point out that the origin of the commonly occurred boundary temperature jump in the application of Nośe-Hoover heat bath in molecular dynamics is related to the edge modes, which are exponentially localized at the edge of the system. If heat baths are applied to these edge regions, the injected thermal energy will be localized thus leading to a boundary temperature jump. The jump can be eliminated by shifting the location of heat baths away from edge regions. Following this suggestion, a very good temperature profile is obtained without increasing any simulation time, and the accuracy of thermal conductivity calculated can be largely improved.

cond-mat.mtrl-sci↗

arXiv2009

Molecular dynamics with quantum heat baths: results for nanoribbons and nanotubes

A generalized Langevin equation with quantum baths (QMD) for thermal transport is derived with the help of nonequilibrium Green's function (NEGF) formulation. The exact relationship of the quasi-classical approximation to NEGF is demonstrated using Feynman diagrams of the nonlinear self energies. To leading order, the retarded self energies agree, but QMD and NEGF differ in lesser/greater self energies. An implementation for general systems using Cholesky decomposition of the correlated noises is discussed. Some means of stabilizing the dynamics are given. Thermal conductance results for graphene strips under strain and temperature dependence of carbon nanotubes are presented. The "quantum correction" method is critically examined.

cond-mat.mes-hall↗

arXiv2009

Thermal conductance of graphene and dimerite

We investigate the phonon thermal conductance of graphene regarding the graphene sheet as the large-width limit of graphene strips in the ballistic limit. We find that the thermal conductance depends weakly on the direction angle $θ$ of the thermal flux periodically with period $π/3$. It is further shown that the nature of this directional dependence is the directional dependence of group velocities of the phonon modes in the graphene, originating from the $D_{6h}$ symmetry in the honeycomb structure. By breaking the $D_{6h}$ symmetry in graphene, we see more obvious anisotropic effect in the thermal conductance as demonstrated by dimerite.

cond-mat.mtrl-sci↗

arXiv2009

Quantum transport in honeycomb lattice ribbons with armchair and zigzag edges coupled to semi-infinite linear chain leads

We study quantum transport in honeycomb lattice ribbons with either armchair or zigzag edges. The ribbons are coupled to semi-infinite linear chains serving as the input and output leads and we use a tight-binding Hamiltonian with nearest-neighbor hops. For narrow ribbons we find transmission gaps for both types of edges. The center of the gap is at the middle of the band in ribbons with armchair edges. This symmetry is due to a property satisfied by the matrices in the resulting linear problem. In ribbons with zigzag edges the gap center is displaced to the right of the middle of the band. We also find transmission oscillations and resonances within the transmitting region of the band for both types of edges. Extending the length of a ribbon does not affect the width of the transmission gap, as long as the ribbon's length is longer than a critical value when the gap can form. Increasing the width of the ribbon, however, changes the width of the gap. In armchair edges the gap is not well-defined because of the appearance of transmission resonances while in zigzag edges the gap width systematically shrinks as the width of the ribbon is increased. We also find only evanescent waves within the gap and both evanescent and propagating waves in the transmitting regions.

cond-mat.mes-hall↗

arXiv2009

Phonon Hall thermal conductivity from Green-Kubo formula

We derive a formula for the thermal conductivity tensor of a ballistic phonon Hall model. It is found that, although the diagonal elements of the conductivity tensor diverge to infinite, the off-diagonal elements are finite,antisymmetric, and odd in magnetic field. The off-diagonal elements are non-zero only if the dynamic matrix of the phonon system breaks mirror reflection symmetry. The results are obtained without perturbative assumptions about the spin-phonon interactions.

cond-mat.mes-hall↗

arXiv2008

Ballistic magneto-thermal transport in a Heisenberg spin chain at low temperatures

We study ballistic thermal transport in Heisenberg spin chain with nearest-neighbor ferromagnetic interactions at low temperatures. Explicit expressions for transmission coefficients are derived for thermal transport in a periodic spin chain of arbitrary junction length by a spin-wave model. Our analytical results agree very well with the ones from nonequilibrium Green's function method. Our study shows that the transmission coefficient oscillates with the frequency of thermal wave. Moreover, the thermal transmission shows strong dependence on the intrachain coupling, the length of the spin chain, and the external magnetic field. The results demonstrate the possibility of manipulating spin-wave propagation and magnetothermal conductance in the spin-chain junction by adjusting the intrachain coupling and/or the external magnetic field.

cond-mat.stat-mech↗

arXiv2008

Single-mode phonon transmission in symmetry broken carbon nanotubes

Normal mode phonon transmissions are studied in carbon nanotubes with the presence of Stone-Wales (SW) defect, using a mode-matching method and through the analysis of symmetry. The calculation shows that the transmission for low group velocity acoustic phonons is evidently reduced at high frequency range, and that this SW defect induced symmetry breaking strongly inhibits the transmission of long wave optical phonons in carbon nanotubes. The characteristic features of transmission for each phonon mode depend on the symmetry. These findings suggest that the local heating in the defective nanotubes may be contributed mainly from the low group velocity acoustic phonons and optical phonons near the $Γ$-point.

cond-mat.mes-hall↗

arXiv2008

Nonequilibrium Green's function method for phonon-phonon interaction and ballistic-diffusive thermal transport

Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from the retarded self-energy. The lowest order NEGF provides the same phonon lifetime as Fermi's golden rule. Thermal conductance is predicted by the Landauer formula with a phenomenological transmission function. The main advantage of our method is that it covers both ballistic and diffusive limits and thermal conductance of different system sizes can be easily obtained once the mode-dependent phonon mean free path is calculated by NEGF. As an illustration, the method is applied to two one-dimensional atom chain models (the FPU-βmodel and the ϕ^4 model) with an additional harmonic on-site potential. The obtained thermal conductance is compared with that from a quasi-classical molecular dynamics method. The harmonic on-site potential is shown to remove the divergence of thermal conductivity in the FPU-βmodel.

cond-mat.mes-hall↗

arXiv2008

Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study

Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum chemistry software. The phonon transmission and thermal conductance are from the nonequilibrium Green's function and the mode-matching method. We find that the ballistic thermal conductance is not sensitive to the compression or stretching of the molecular junction. The terminating groups of the SWCNTs at the cutting edges only influence the thermal conductance quantitatively. The conductance of the benzene and alkane chains shows large difference. Analysis of the transmission spectrum shows that (i) the low temperature thermal conductance is mainly contributed by the SWCNT transverse acoustic modes, (ii) the degenerate phonon modes show different transmission probability due to the presence of molecular junction, (iii) the SWCNT twisting mode can hardly be transmitted by the alkane chain. As a result, the ballistic thermal conductance of alkane chains is larger than that of benzene chains below 38 K, while it is smaller at higher temperature.

cond-mat.mes-hall↗