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We perform molecular dynamics simulations to study the registry effect on the thermal conductivity of few-layer graphene. The interlayer interaction is described by either the Lennard-Jones potential or the registry-dependent potential. Our calculations show that the thermal conductivity in few-layer graphene from both potentials are close to each other, i.e the registry effect is essentially not important. It is because the thermal transport in few-layer graphene is mainly limited by the interlayer breathing mode, which is insensitive to the registry., Comment: Journal of Applied Physics, published

The mechanical properties of single-layer black phosphrous under uniaxial deformation are investigated using first-principles calculations. Both Young's modulus and the ultimate strain are found to be highly anisotropic and nonlinear as a result of its quasi-two-dimensional puckered structure. Specifically, the in-plane Young's modulus is 44.0 GPa in the direction perpendicular to the pucker, and 92.7 GPa in the parallel direction. The ultimate strain is 0.48 and 0.20 in the perpendicular and parallel directions, respectively., Comment: Journal of Physics D: Applied Physics, accepted

The Poisson's ratio is a fundamental mechanical property that relates the resulting lateral strain to applied axial strain. While this value can theoretically be negative, it is positive for nearly all materials, though negative values have been observed in so-called auxetic structures. However, nearly all auxetic materials are bulk materials whose microstructure has been specifically engineered to generate a negative Poisson's ratio. In the present work, we report using first principles calculations the existence of a negative Poisson's ratio in a single-layer, two-dimensional material, black phosphorus. In contrast to engineered bulk auxetics, this behavior is intrinsic for single layer black phosphorus, and originates from its unique, puckered structure, where the pucker can be regarded as a re-entrant structure that is comprised of two coupled orthogonal hinges. As a result of this atomic structure, a negative Poisson's ratio is observed in the out-of-plane direction under uniaxial deformation in the direction parallel to the pucker, with the Poisson's ratio becoming increasingly negative with both increased tension and compression. The puckered structure also results in highly anisotropic in-plane Poisson's ratios, which are found to be 0.4 in the direction perpendicular and 1.28 in the direction parallel to the pucker., Comment: Nature Communications, accepted

The phonon band structure of monolayer MoS2 is characteristic for a large energy gap between acoustic and optical branches, which protects the vibration of acoustic modes from being scattered by optical phonon modes. Therefore, the phonon bandgap engineering is of practical significance for the manipulation of phonon-related mechanical or thermal properties in monolayer MoS2. We perform both phonon analysis and molecular dynamics simulations to investigate the tension effect on the phonon bandgap and the compression induced instability of the monolayer MoS2. Our key finding is that the phonon bandgap can be narrowed by the uniaxial tension, and is completely closed at epsilon=0.145; while the biaxial tension only has limited effect on the phonon bandgap. We also demonstrate the compression induced buckling for the monolayer MoS2. The critical strain for buckling is extracted from the band structure analysis of the flexure mode in the monolayer MoS2 and is further verified by molecular dynamics simulations and the Euler buckling theory. Our study illustrates the uniaxial tension as an efficient method for manipulating the phonon bandgap of the monolayer MoS2, while the biaxial compression as a powerful tool to intrigue buckling in the monolayer MoS2., Comment: Nanoscale, published

We study the phonon modes in single-walled MoS$_{2}$ nanotubes via the lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from the dynamical matrix constructed by the combination of an empirical potential with the conserved helical quantum numbers $(\kappa, n)$. In particular, we show that the frequency ($\omega$) of the radial breathing mode is inversely proportional to the tube diameter ($d$) as $\omega=665.3/d$ {cm$^{-1}$}. The eigen vectors of the first twenty lowest-frequency phonon modes are illustrated. Based on these eigen vectors, we demonstrate that the radial breathing oscillation is disturbed by phonon modes of three-fold symmetry initially, and the tube is squashed by the modes of two-fold symmetry eventually. Our study provides fundamental knowledge for further investigations of the thermal and mechanical properties of the MoS$_{2}$ nanotubes., Comment: Nanotechnology, published

We perform classical molecular dynamics simulations to examine the intrinsic energy dissipation in single-layer MoS$_{2}$ nanoresonators, where a point of emphasis is to compare its dissipation characteristics with those of single-layer graphene. Our key finding is that MoS$_{2}$ nanoresonators exhibit significantly lower energy dissipation, and thus higher quality (Q)-factors by at least a factor of four below room temperature, than graphene. Furthermore, this high Q-factor endows MoS$_{2}$ nanoresonators with a higher figure of merit, defined as frequency times Q-factor, despite a resonant frequency that is $50%$ smaller than graphene for the same size. By utilizing arguments from phonon-phonon scattering theory, we show that this reduced energy dissipation is enabled by the large energy gap in the phonon dispersion of MoS$_{2}$, which separates the acoustic phonon branches from the optical phonon branches, leading to a preserving mechanism for the resonant oscillation of MoS$_{2}$ nanoresonators. We further investigate the effects of tensile mechanical strain and nonlinear actuation on the Q-factors, where the tensile strain is found to counteract the reductions in Q-factor that occur with higher actuation amplitudes. Overall, our simulations illustrate the potential utility of MoS$_{2}$ for high frequency sensing and actuation applications., Comment: Nanoscale, published

We perform classical molecular dynamics simulation to investigate the mechanisms underpinning the unresolved, experimentally-observed temperature-dependent scaling transition in the quality factors of graphene nanomechanical resonators (GNMR). Our simulations reveal that the mechanism underlying this temperature scaling phenomenon is the out-of-plane migration of adsorbates on GNMRs. Specifically, the migrating adsorbate undergoes frequent collisions with the GNMR, which strongly influences the resulting mechanical oscillation, and thus the quality factors. We also predict a discontinuous transition in the quality factor at a lower critical temperature, which results from the in-plane migration of the adsorbate. Overall, our work clearly demonstrates the strong effect of adsorbate migration on the quality factors of GNMRs., Comment: 8 pages, 12 figures

We derive, from an empirical interaction potential, an analytic formula for the elastic bending modulus of single-layer MoS2 (SLMoS2). By using this approach, we do not need to define or estimate a thickness value for SLMoS2, which is important due to the substantial controversy in defining this value for two-dimensional or ultrathin nanostructures such as graphene and nanotubes. The obtained elastic bending modulus of 9.61 eV in SLMoS2 is significantly higher than the bending modulus of 1.4 eV in graphene, and is found to be within the range of values that are obtained using thin shell theory with experimentally obtained values for the elastic constants of SLMoS2. This increase in bending modulus as compared to monolayer graphene is attributed, through our analytic expression, to the finite thickness of SLMoS2. Specifically, while each monolayer of S atoms contributes 1.75 eV to the bending modulus, which is similar to the 1.4 eV bending modulus of monolayer graphene, the additional pairwise and angular interactions between out of plane Mo and S atoms contribute 5.84 eV to the bending modulus of SLMoS2., Comment: 2 figures

We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting empirical potential provides a good description for the energy gap and the crossover in the phonon spectrum. Using this potential, we perform classical molecular dynamics simulations to study chirality, size, and strain effects on the Young's modulus and the thermal conductivity of SLMoS2. We demonstrate the importance of the free edges on the mechanical and thermal properties of SLMoS2 nanoribbons. Specifically, while edge effects are found to reduce the Young's modulus of SLMoS2 nanoribbons, the free edges also reduce the thermal stability of SLMoS2 nanoribbons, which may induce melting well below the bulk melt temperature. Finally, uniaxial strain is found to efficiently manipulate the thermal conductivity of infinite, periodic SLMoS2., Comment: Two supplemental documents for LAMMPS users can be found in this submission. (1). mos2.sw: Stillinger-Weber potential script for MoS2 in LAMMPS. (2). pair_sw.cpp: the modified source file for LAMMPS

We perform molecular dynamics simulations to investigate the effect of polar surfaces on the quality (Q)-factors of zinc oxide (ZnO) nanowire-based nanoresonators. We find that the Q-factors in ZnO nanoresonators with free polar (0001) surfaces is about one order of magnitude higher than in nanoresonators that have been stabilized with reduced charges on the polar (0001) surfaces. From normal mode analysis, we show that the higher Q-factor is due to a shell-like reconstruction that occurs for the free polar surfaces. This shell-like reconstruction suppresses twisting motion in the nanowires such that the mixing of other modes with the resonant mode of oscillation is minimized, and leads to substantially higher Q-factors in the ZnO nanoresonators with free polar surfaces., Comment: Nanotechnology, published. arXiv admin note: substantial text overlap with arXiv:1307.3072

We perform molecular dynamics (MD) simulations to investigate the effect of polar surfaces on the thermal transport in zinc oxide (ZnO) nanowires. We find that the thermal conductivity in nanowires with free polar (0001) surfaces is much higher than in nanowires that have been stabilized with reduced charges on the polar (0001) surfaces, and also hexagonal nanowires without any transverse polar surfaces. From normal mode analysis, we show that the higher thermal conductivity is due to a shell-like reconstruction that occurs for the free polar surfaces. This shell-like reconstruction suppresses twisting motion in the nanowires such that the bending phonon modes are not scattered by the other phonon modes, and leads to substantially higher thermal conductivity in the ZnO nanowire with free polar surfaces. Furthermore, the auto-correlation function of the normal mode coordinate is utilized to extract the phonon lifetime, which leads to a concise explanation for the higher thermal conductivity in ZnO nanowires with free polar surfaces. Our work demonstrates that ZnO nanowires without polar surfaces, which exhibit low thermal conductivity, are more promising candidates for thermoelectric applications than nanowires with polar surfaces (and also high thermal conductivity)., Comment: Nanoscale,published

The interlayer energy of the twisting bilayer graphene is investigated by the molecular mechanics method using both the registry-dependent potential and the Lennard-Jones potential. Both potentials show that the interlayer energy is independent of the twisting angle $\theta$, except in the two boundary regions $\theta\approx 0$ or $60^{\circ}$, where the interlayer energy is proportional to the square of the twisting arc length. The calculation results are successfully interpreted by a single atom model. An important information from our findings is that, from the energy point of view, there is no preference for the twisting angle in the experimental bilayer graphene samples, which actually explains the diverse twisting angles in the experiment., Comment: 8 pages, 12 figures

We perform molecular dynamics simulations to investigate the reduction of the thermal conductivity by kinks in silicon nanowires. The reduction percentage can be as high as 70% at room temperature. The temperature dependence of the reduction is also calculated. By calculating phonon polarization vectors, two mechanisms are found to be responsible for the reduced thermal conductivity: (1) the interchanging effect between the longitudinal and transverse phonon modes and (2) the pinching effect, i.e a new type of localization, for the twisting and transverse phonon modes in the kinked silicon nanowires. Our work demonstrates that the phonon interchanging and pinching effects, induced by kinking, are brand new and effective ways in modulating heat transfer in nanowires, which enables the kinked silicon nanowires to be a promising candidate for thermoelectric materials., Comment: Nano. Lett. accepted (2013)

We investigate the thermal conductivity in the armchair and zigzag MoS$_{2}$ nanoribbons, by combining the non-equilibrium Green's function approach and the first-principles method. A strong orientation dependence is observed in the thermal conductivity. Particularly, the thermal conductivity for the armchair MoS$_{2}$ nanoribbon is about 673.6 Wm$^{-1}$K$^{-1}$ in the armchair nanoribbon, and 841.1 Wm$^{-1}$K$^{-1}$ in the zigzag nanoribbon at room temperature. By calculating the Caroli transmission, we disclose the underlying mechanism for this strong orientation dependence to be the fewer phonon transport channels in the armchair MoS$_{2}$ nanoribbon in the frequency range of [150, 200] {cm$^{-1}$}. Through the scaling of the phonon dispersion, we further illustrate that the thermal conductivity calculated for the MoS$_{2}$ nanoribbon is esentially in consistent with the superior thermal conductivity found for graphene., Comment: accepted by Scientific Report

We perform classical molecular dynamics simulations to demonstrate the application of kinked silicon nanowires (KSiNWs) as nanoscale springs. The spring-like oscillation in gigahertz frequency range is successfully actuated using a similar procedure as the actuation of a classical mass spring oscillator. We detect the spring-like mechanical oscillation and some other low-frequency oscillations by the energy spectrum analysis, where a dimensional crossover phenomenon is observed for the transverse mode in KSiNWs with decreasing aspect ratio. Our findings shed light on the elastic properties of the KSiNW and open a way for its application in nanomechanical devices., Comment: Appl. Phys. Lett., accepted (2013)

We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices., Comment: Nanotechnology, accepted (2013)

We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criteria that predicts the initial yield mechanism via either slip or twinning depending on whether the unstable twinning energy or unstable slip energy is smaller as determined from the resulting SSF energy curve. The approach is validated through a comparison between the SSF energy calculation and low-temperature classical molecular dynamics simulations of copper nanowires with different axial and transverse surface orientations, and cross sectional geometries. We focus on the effects of the geometric cross section by studying the transition from slip to twinning previously predicted in moving from a square to rectangular cross section for $\ <100\ > /\{100\}$ nanowires, and also for moving from a rhombic to truncated rhombic cross sectional geometry for $\ <110\ >$ nanowires. \hsp{We also provide the important demonstration that the criteria is able to predict the correct deformation mechanism when full dislocation slip is considered concurrently with partial dislocation slip and twinning. This is done in the context of rhombic aluminum nanowires which do not show a tensile reorientation due to full dislocation slip.} We show that the SSF energy criteria successfully predicts the initial mode of surface-nucleated plasticity at low temperature, while also discussing the effects of strain and temperature on the applicability of the criterion., Comment: revisions according to referee suggestions, full dislocation fault discussed, 15 pages, 21 figures

We perform classical molecular dynamics simulations to investigate the enhancement of the mass sensitivity and resonant frequency of graphene nanomechanical resonators that is achieved by driving them into the nonlinear oscillation regime. The mass sensitivity as measured by the resonant frequency shift is found to triple if the actuation energy is about 2.5 times the initial kinetic energy of the nanoresonator. The mechanism underlying the enhanced mass sensitivity is found to be the effective strain that is induced in the nanoresonator due to the nonlinear oscillations, where we obtain an analytic relationship between the induced effective strain and the actuation energy that is applied to the graphene nanoresonator. An important implication of this work is that there is no need for experimentalists to apply tensile strain to the resonators before actuation in order to enhance the mass sensitivity. Instead, enhanced mass sensitivity can be obtained by the far simpler technique of actuating nonlinear oscillations of an existing graphene nanoresonator., Comment: published version

We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials since all parameters of the beam model are obtained from the harmonic potentials. We demonstrate this difference for finite width graphene nanoribbons and a single polyethylene chain comparing results of the molecular dynamics (MD) simulations with harmonic potentials and the finite element method with the beam model. We also find that the difference strongly depends on the loading modes, chirality and width of the graphene nanoribbons, and it increases with decreasing width of the nanoribbons under pure bending condition. The maximum difference of the predicted mechanical properties using the two models can exceed 300% in different loading modes. Comparing the two models with the MD results of AIREBO potential, we find that the stick-spiral model overestimates and the beam model underestimates the mechanical properties in narrow armchair graphene nanoribbons under pure bending condition., Comment: 40 pages, 21 figures

We study thermal transport in folded graphene nanoribbons using molecular dynamics simulations and the non-equilibrium Green's function method. It is found that the thermal conductivity of flat graphene nanoribbons can be modulated by folding and changing interlayer couplings. The analysis of transmission reveals that the reduction of thermal conductivity is due to scattering of low frequency phonons by the folds. Our results suggest that folding can be utilized in the modulation of thermal transport properties in graphene and other two dimensional materials., Comment: published in Applied Physics Letters 2012

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it ab initio} calculation and applying the quantum mechanical non-equilibrium Green's function approach. Specially, there are two main findings from our calculation: (1). the thermal conductivity can reach a high value of 310 W/K/m in a 100 nm polyethylene chain at room temperature; (2). the Young's modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain $32.85% \pm 0.05%$ (ultimate) strain before undergoing structural phase transition into gaseous ethylene., Comment: published in J. Appl. Phys. (2012)

Molecular dynamics simulations are performed to investigate edge effects on the quality factor of graphene nanoresonators with different edge configurations and of various sizes. If the periodic boundary condition is applied, very high quality factors ($3\times10^{5}$) are obtained for all kinds of graphene nanoresonators. However, if the free boundary condition is applied, quality factors will be greatly reduced by two effects resulting from free edges: the imaginary edge vibration effect and the artificial effect. Imaginary edge vibrations will flip between a pair of doubly degenerate warping states during the mechanical oscillation of nanoresonators. The flipping process breaks the coherence of the mechanical oscillation of the nanoresonator, which is the dominant mechanism for extremely low quality factors. There is an artificial effect if the mechanical oscillation of the graphene nanoresonator is actuated according to an artificial vibration (non-natural vibration of the system), which slightly reduce the quality factor. The artificial effect can be eliminated by actuating the mechanical oscillation according to a natural vibration of the nanoresonator. Our simulations provide an explanation for the recent experiment, where the measured quality factor is low and varies between identical samples with free edges., Comment: accepted by J. Appl. Phys

Through a lattice dynamics analysis, it is revealed that the bubble plays a role of energy shield in the graphene, which helps to split the normal modes into two categories of distinct topological nature, namely the bright and dark modes. The topological invariants, Euler characteristic, of the bright and dark modes are 1 and 0, respectively. For bright modes, the energy is confined inside the bubble, so this type of modes are sensitive to the shape of the bubble; while opposite phenomenon is observed for the dark modes. The different behavior from these two types of normal modes is examined and verified in the process of phonon thermal transport. The bright and dark modes are expected to be distinguished in experiment with existing scanning force microscope techniques, and they should play significant roles in many other physical processes., Comment: 4.2 pages, 7 figures

The phonon thermal conductivity in diamond nanowires (DNW) is studied by molecular dynamics simulation. It is found that the thermal conductivity in narrower DNW is lower and does not show obvious temperature dependence; a very small value (about 2.0 W/m/K) of thermal conductivity is observed in ultra-narrow DNW, which may be of potential applications in thermoelectric devices. These two phenomena are probably due to the dominant surface effect and phonon confinement effect in narrow DNW. Our simulation reveals a high anisotropy in the heat transport of DNW. Specifically, the thermal conductivity in DNW along [110] growth direction is about five times larger than that of [100] and [111] growth directions. The anisotropy is believed to root in the anisotropic group velocity for acoustic phonon modes in DNW along three different growth directions., Comment: accepted by PRB

In this file, we apply the nonequilibrium Green's function method to calculate the coefficient of thermal expansion (CTE) in multiple layers of graphene. We focus on the effect from different layer number $N$. Our main prediction is that: the increase of $N$ can either enhance or weaken CTE, depending on the strength of the substrate interaction $\gamma$. If $\gamma < \epsilon$, where $\epsilon$ is the inter-layer interaction, the CTE will increase with increasing $N$. Otherwise, if $\gamma > \epsilon$, CTE will decrease with increasing $N$., Comment: a note, not submitted

The minimum thermal conductance versus supercell size ($d_{s}$) is revealed in graphene and boron nitride superlattice with $d_{s}$ far below the phonon mean free path. The minimum value is reached at a constant ratio of $d_{s}/L\approx 5%$, where $L$ is the total length of the superlattice; thus the minimum point of $d_{s}$ depends on $L$. The phenomenon is attributed to the localization property and the number of confined modes in the superlattice. With the increase of $d_{s}$, the localization of the confined mode is enhanced while the number of confined modes decreases, which directly results in the minimum thermal conductance., Comment: accepted by APL

The thermal conductance in graphene nanoribbon with a vacancy or silicon point defect (substitution of C by Si atom) is investigated by non-equilibrium Green's function (NEGF) formalism combined with first-principle calculations density-functional theory with local density approximation. An efficient correction to the force constant matrix is presented to solve the conflict between the long-range character of the {\it ab initio} approach and the first-nearest-neighboring character of the NEGF scheme. In nanoribbon with a vacancy defect, the thermal conductance is very sensitive to the position of the vacancy defect. A vacancy defect situated at the center of the nanoribbon generates a saddle-like surface, which greatly reduces the thermal conductance by strong scattering to all phonon modes; while an edge vacancy defect only results in a further reconstruction of the edge and slightly reduces the thermal conductance. For the Si defect, the position of the defect plays no role for the value of the thermal conductance, since the defective region is limited within a narrow area around the defect center., Comment: accepted by APL

The electron-phonon interaction (EPI) effect in single-walled carbon nanotube is investigated by the nonequilibrium Green's function approach within the Born approximation. Special attention is paid to the EPI induced Joule heating phenomenon and the thermoelectric properties in both metallic armchair (10, 10) tube and semiconductor zigzag (10, 0) tube. For Joule heat in the metallic (10, 10) tube, the theoretical results for the breakdown bias voltage is quite comparable with the experimental value. It is found that the Joule heat can be greatly enhanced by increasing the chemical potential, while the role of the temperature is not so important for Joule heat. In zigzag (10, 0) tube, the Joule heat is smaller than the armchair tube, resulting from nonzero band gap in the electron band structure. For the electronic conductance $G_{e}$ and electron thermal conductance $\sigma_{el}$, the EPI has important effect at higher temperature or higher chemical potential. Compared with ballistic transport, there is an opposite tendency for $G_{e}$ to decrease with increasing temperature after EPI is considered. This is due to the dominant effect of the electron phonon scattering mechanism in the electron transport in this situation. There is an interesting `electron-drag' phenomenon for the phonon thermal conductance in case of low temperature and high chemical potential, where phonons are dragged by electrons from low temperature region into high temperature region through EPI effect., Comment: (accepted by J. Appl. Phys.) New email address for Jin-Wu Jiang after 22/Nov/2011: jwjiang5918@hotmail.com

The phonon modes at finite temperature in graphene and single-walled carbon nanotubes (SWCNT) are investigated by the mode projection technique combined with molecular dynamics simulation. It is found that the quadratic phonon spectrum of the flexural mode in graphene is renormalized into linear at finite temperature by the phonon-phonon scattering. Possible influence of this renormalization on the electron-phonon interaction and phonon thermal transport is analyzed. For the SWCNT, however the quadratic property of the phonon spectrum for the flexural mode can survive at finite temperature under protection of the two-fold degeneracy of the flexural mode in SWCNT due to its quasi-one-dimensional structure. The frequency and life time of optical phonon modes are also studied at different temperatures. In particular, the life time of the in-plane optical phonons in graphene and the axial optical phonon in SWCNT can be described by an uniform formula $\tau (T)=560/T$, which coincides with the experimental results., Comment: 8 pages, 9 figures

Molecular dynamics simulations are performed to study graphene-based torsional mechanical resonators. The quality factor is calculated by $Q_{F}=\omega\tau/2\pi$, where the frequency $\omega$ and life time $\tau$ are obtained from the correlation function of the normal mode coordinate. Our simulations reveal the radius-dependence of the quality factor as $Q_{F}=2628/(22R^{-1}+0.004R^{2})$, which yields a maximum value at some proper radius $R$. This maximum point is due to the strong boundary effect in the torsional resonator, as disclosed by the temperature distribution in the resonator. Resulting from the same boundary effect, the quality factor shows a power law temperature-dependence with power factors bellow 1.0. The theoretical results supply some valuable information for the manipulation of the quality factor in future experimental devices based on the torsional mechanical resonator., Comment: (accepted by EPL). New email address for Jin-Wu Jiang after 22/Nov/2011: jwjiang5918@hotmail.com

We investigate the heat current flowing across the interface between graphene and hexagonal boron nitride (so-called white graphene) using both molecular dynamics simulation and nonequilibrium Green's function approaches. These two distinct methods discover the same phenomena that the heat current is reduced linearly with increasing interface length, and the zigzag interface causes stronger reduction of heat current than the armchair interface. These phenomena are interpreted by both the lattice dynamics analysis and the transmission function explanation, which both reveal that the localized phonon modes at interfaces are responsible for the heat management. The room temperature interface thermal resistance is about $7\times10^{-10}$m$^{2}$K/W in zigzag interface and $3.5\times10^{-10}$m$^{2}$K/W in armchair interface, which directly results in stronger heat reduction in zigzag interface. Our theoretical results provide a specific route for experimentalists to control the heat transport in the graphene and hexagonal boron nitride compound through shaping the interface between these two materials., Comment: accepted by EPL

We perform a theoretical investigation on the thermal conductivity of single-walled boron nitride nanotubes (SWBNT) using the kinetic theory. By fitting to the phonon spectrum of boron nitride sheet, we develop an efficient and stable Tersoff-derived interatomic potential which is suitable for the study of heat transport in sp2 structures. We work out the selection rules for the three-phonon process with the help of the helical quantum numbers $(\kappa, n)$ attributed to the symmetry group (line group) of the SWBNT. Our calculation shows that the thermal conductivity $\kappa_{\rm ph}$ diverges with length as $\kappa_{\rm ph}\propto L^{\beta}$ with exponentially decaying $\beta(T)\propto e^{-T/T_{c}}$, which results from the competition between boundary scattering and three-phonon scattering for flexure modes. We find that the two flexure modes of the SWBNT make dominant contribution to the thermal conductivity, because their zero frequency locates at $\kappa=\pm\alpha$ where $\alpha$ is the rotational angle of the screw symmetry in SWBNT., Comment: accepted by PRB

The phonon and electron transport in single-walled carbon nanotubes (SWCNT) are investigated using the nonequilibrium Green's function approach. In zigzag SWCNT ($n$, 0) with $mod(n,3)\not=0$, the thermal conductance is mainly attributed to the phonon transport, while the electron only has few percentage contribution. The maximum value of the figure of merit ($ZT$) is about 0.2 in this type of SWCNT. The $ZT$ is considerably larger in narrower SWCNT because of enhanced Seebeck coefficient. $ZT$ is smaller in the armchair SWCNT, where Seebeck coefficient is small due to zero band gap. It is found that the cluster isotopic doping can reduce the phonon thermal conductance obviously and enhance the value of $ZT$. The uniaxial elongation and compress strain depresses phonons in whole frequency region, leading to the reduction of the phonon thermal conductance in whole temperature range. Interestingly, the elongation strain can affect the phonon transport more seriously than the compress strain, because the high frequency $G$ mode is completely filtered out under elongation strain $\epsilon >0.05$. The strain also has important effect on the subband edges of the electron band structure by smoothing the steps in the electron transmission function. The $ZT$ is decreased by strain as the reduction in the electronic conductance overcomes the reduction in the thermal conductance., Comment: 30 pages, 15 figs, accepted by J. Appli. Phys

A universal exponential factor, $\gamma_{c}=\pi/2$, is disclosed for the dimensional crossover of few-layer graphene (FLG) from two-dimensional graphene to three-dimensional graphite. $\gamma_{c}$ is found by analyzing available experimental data on different properties of FLG with varying thickness. A theoretical study on the phonon spectrum of the vertical acoustic mode in FLG is carried out to further check this exponential factor $\gamma_{c}$. Interestingly, the same exponential factor appears in the dimensional crossover of the phonon mode. It turns out that the exponential factor $\gamma_{c}$ is related to the homogeneous Helmholtz-like molal equation in the mass transfer with a first order chemical reaction. The finding should provide valuable information for experimentalists and theorists in the future investigation on thickness dependent properties of FLG., Comment: accepted by J. Appl. Phys

The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanotubes and the Mobius-like graphene strips (MGS), by molecular dynamics simulation. It is found that the thermal conductivity of MGS is less than one half of that of graphene nanoribbons. The underlying mechanism whereby MGS acquire such low thermal conductivity may be attributable to the enhanced phonon-phonon scattering and localization property, which are induced by the nontrivial topology of Mobius strip. Moreover by counting in the dimensions of MGS, a lower length/width ratio reduces its thermal conductivity, as the phonon-phonon scattering and localization within might be further elevated., Comment: accepted by Journal of Applied Physics

Thermal conductivity of graphene nanoribbons (GNR) with length 106~{\AA} and width 4.92~{\AA} after isotopic doping is investigated by molecular dynamics with quantum correction. Two interesting phenomena are found: (1) isotopic doping reduces thermal conductivity effectively in low doping region, and the reduction slows down in high doping region; (2) thermal conductivity increases with increasing temperature in both pure and doped GNR; but the increasing behavior is much more slowly in the doped GNR than that in pure ones. Further studies reveal that the physics of these two phenomena is related to the localized phonon modes, whose number increases quickly (slowly) with increasing isotopic doping in low (high) isotopic doping region., Comment: 6 figs

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., Comment: 5 pages, 8 figs

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., Comment: accepted by Journal of Applied Physics

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., Comment: 4 pages, 4 figures

The thermal expansion effect of silicon nanowires (SiNW) in [100], [110] and [111] directions with different sizes is theoretically investigated. At low temperatures, all SiNW studied exhibit thermal contraction effect due to the lowest energy of the bending vibration mode which has negative effect on the coefficient of thermal expansion (CTE). The CTE in [110] direction is distinctly larger than the other two growth directions because of the anisotropy of the bending mode in SiNW. Our study reveals that CTE decreases with an increase of the structure ratio $\gamma=length/diameter$, and is negative in whole temperature range with $\gamma=1.3$., Comment: accepted by Nanoscale

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$^{-1}$., Comment: final version, to appear in PRB

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., Comment: 9 pages, 9 figures

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., Comment: accepted by PRB, brief report, discussion on Poisson ratio added

We point out that the origin of the commonly occurred boundary temperature jump in the application of No\'se-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., Comment: accepted by PRB, brief report, references added, typo corrected

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 $\theta$ of the thermal flux periodically with period $\pi/3$. 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., Comment: enlarged version, in PRB