We study the acoustomagnetoelectric (AME) effect in two-dimensional graphene with an energy bandgap using the semiclassical Boltzmann transport equation within the hypersound regime, (where represents the acoustic wav...We study the acoustomagnetoelectric (AME) effect in two-dimensional graphene with an energy bandgap using the semiclassical Boltzmann transport equation within the hypersound regime, (where represents the acoustic wavenumber and is the mean free path of the electron). The Boltzmann transport equation and other relevant equations were solved analytically to obtain an expression for the AME current density, consisting of longitudinal and Hall components. Our numerical results indicate that both components of the AME current densities display oscillatory behaviour. Furthermore, geometric resonances and Weiss oscillations were each defined using the relationship between the current density and Surface Acoustic Wave (SAW) frequency and the inverse of the applied magnetic field, respectively. Our results show that the AME current density of bandgap graphene, which can be controlled to suit a particular electronic device application, is smaller than that of (gapless) graphene and is therefore, more suited for nanophotonic device applications.展开更多
Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At ...Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At the submicron scale,the macroscopic heat diffusion equation is no longer valid and the phonon Boltzmann transport equation(BTE)becomes the governing equation for thermal transport.However,previous thermal simulations based on the phonon BTE have two main limitations:relying on empirical parameters and prohibitive computational costs.Therefore,the phonon BTE is commonly used for qualitatively studying the non-Fourier thermal transport phenomena of toy problems.In this work,we demonstrate an ultra-efficient and parameter-free computational method of the phonon BTE to achieve quantitatively accurate thermal simulation for realistic materials and devices.By properly integrating the phonon properties from first-principles calculations,our method does not rely on empirical material properties input.It can be generally applicable for different materials and the predicted results can match well with experimental results.Moreover,by developing a suitable ensemble of advanced numerical algorithms,our method exhibits superior numerical efficiency.The full-scale(from ballistic to diffusive)thermal simulation of a 3-dimensional fin field-effect transistor with 13 million degrees of freedom,which is prohibitive for existing phonon BTE solvers even on supercomputers,can now be completed within two hours on a single personal computer.Our method makes it possible to achieve the predictive design of realistic nanostructures for the desired thermal conductivity.It also enables accurately resolving the temperature profiles at the transistor level,which helps in better understanding the self-heating effect of electronics.展开更多
Fuel cells and flow batteries are promising technologies to address climate change and air pollution problems. An understanding of the complex multiscale and multiphysics transport phenomena occurring in these electro...Fuel cells and flow batteries are promising technologies to address climate change and air pollution problems. An understanding of the complex multiscale and multiphysics transport phenomena occurring in these electrochemical systems requires powerful numerical tools. Over the past decades, the lattice Boltzmann (LB) method has attracted broad interest in the computational fluid dynamics and the numerical heat transfer communities, primarily due to its kinetic nature making it appropriate for modeling complex multiphase transport phenomena. More importantly, the LB method fits well with parallel computing due to its locality feature, which is required for large-scale engineering applications. In this article, we review the LB method for gas-liquid two-phase flows, coupled fluid flow and mass transport in porous media, and particulate flows. Examples of applications are provided in fuel cells and flow batteries. Further developments of the LB method are also outlined.展开更多
In this paper, a novel model is proposed to investigate the neutron transport in scattering and absorbing medium. This solution to the linear Boltzmann equation is expanded from the idea of lattice Boltzmann method(LB...In this paper, a novel model is proposed to investigate the neutron transport in scattering and absorbing medium. This solution to the linear Boltzmann equation is expanded from the idea of lattice Boltzmann method(LBM) with the collision and streaming process. The theoretical derivation of lattice Boltzmann model for transient neutron transport problem is proposed for the first time.The fully implicit backward difference scheme is used to ensure the numerical stability, and relaxation time and equilibrium particle distribution function are obtained. To validate the new lattice Boltzmann model, the LBM formulation is tested for a homogenous media with different sources, and both transient and steady-state LBM results get a good agreement with the benchmark solutions.展开更多
In this study, the lattice Boltzmann method （LBM） was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. T...In this study, the lattice Boltzmann method （LBM） was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. The ability of the developed LBM to simulate the solute transport was validated by Taylor dispersion. The effect of fluid velocity on the solute transport in a single rough fracture was investigated using the LBM. The breakthrough curves （BTCs） for continuous injection sources in rough fractures were analyzed and discussed with different Reynolds numbers （Re）. The results show that the rough frac~＇e wall leads to a large fluid velocity gradient across the aperture. Consequently, there is a broad distribution of the immobile region along the rough fracture wall. This distribution of the immobile region is very sensitive to the Re and fracture geometry, and the immobile region is enlarged with the increase of Re and roughness. The concentration of the solute front in the mobile region increases with the Re. Furthermore, the Re and roughness have significant effects on BTCs, and the slow solute molecule exchange between the mobile and immobile regions results in a long breakthrough tail for the rough fracture. This study also demonstrates that the developed LBM can be effective in studying the solute transport in a rough fracture.展开更多
The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, th...The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further eval- uated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2 is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties.展开更多
The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulat...The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators.Here,by using the first-principles calculations and the phonon Boltzmann transport equation(BTE),we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures(WS2/WSe2-BHs).The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature(RT)was 62.98 W/mK,which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers.Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling,mainly dominating the lattice thermal conductivity.Further,we also noticed that the phonon mean free path(MFP)of the WS2/WSe2-BHs(233 nm)was remarkably attenuated by the free-standing monolayer WS2(526 nm)and WSe2(1720 nm),leading to a small significant size effect of the WS2/WSe2-BHs.Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.展开更多
Simulation of flow and transport through rough walled rock fractures is investigated using the latticeBoltzmann method （LBM） and random walk （RW）, respectively. The numerical implementation isdeveloped and validat...Simulation of flow and transport through rough walled rock fractures is investigated using the latticeBoltzmann method （LBM） and random walk （RW）, respectively. The numerical implementation isdeveloped and validated on general purpose graphic processing units （GPGPUs）. Both the LBM and RWmethod are well suited to parallel implementation on GPGPUs because they require only next-neighbourcommunication and thus can reduce expenses. The LBM model is an order of magnitude faster onGPGPUs than published results for LBM simulations run on modern CPUs. The fluid model is verified forparallel plate flow, backward facing step and single fracture flow; and the RWmodel is verified for pointsourcediffusion, Taylor-Aris dispersion and breakthrough behaviour in a single fracture. Both algorithmsplace limitations on the discrete displacement of fluid or particle transport per time step to minimise thenumerical error that must be considered during implementation. 2014 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.展开更多
We show that by integrating out the electric field and incorporating proper boundary conditions,a Boltzmann equation can describe electron transport properties,continuously from the diffusive to ballistic regimes.Gene...We show that by integrating out the electric field and incorporating proper boundary conditions,a Boltzmann equation can describe electron transport properties,continuously from the diffusive to ballistic regimes.General analytical formulas of the conductance in D = 1,2,3 dimensions are obtained,which recover the Boltzmann–Drude formula and Landauer–B ¨uttiker formula in the diffusive and ballistic limits,respectively.This intuitive and efficient approach can be applied to investigate the interplay of system size and impurity scattering in various charge and spin transport phenomena,when the quantum interference effect is not important.展开更多
Using quasi time dependent semiclassical transport theory, within relaxation time approximation, we obtained coupled electronic current equations in the presence of time varying field, and based on general scattering ...Using quasi time dependent semiclassical transport theory, within relaxation time approximation, we obtained coupled electronic current equations in the presence of time varying field, and based on general scattering mechanism,. In the vicinity of Dirac points, we find that a characteristic exponent?corresponds to acoustic phonon scattering,?long range Coulomb scattering mechanism and?is short range (delta or contact potential) scattering in which the conductivity is constant of temperature. The?case is the ballistic regime. In the low energy dynamics of Dirac electrons in graphene, the effect of the time dependent electric field is to alter just the electron charge by?making electronic conductivity nonlinear. The effect of constant magnetic field at finite temperature is also considered.展开更多
文摘We study the acoustomagnetoelectric (AME) effect in two-dimensional graphene with an energy bandgap using the semiclassical Boltzmann transport equation within the hypersound regime, (where represents the acoustic wavenumber and is the mean free path of the electron). The Boltzmann transport equation and other relevant equations were solved analytically to obtain an expression for the AME current density, consisting of longitudinal and Hall components. Our numerical results indicate that both components of the AME current densities display oscillatory behaviour. Furthermore, geometric resonances and Weiss oscillations were each defined using the relationship between the current density and Surface Acoustic Wave (SAW) frequency and the inverse of the applied magnetic field, respectively. Our results show that the AME current density of bandgap graphene, which can be controlled to suit a particular electronic device application, is smaller than that of (gapless) graphene and is therefore, more suited for nanophotonic device applications.
基金We thank Minhua Wen,Shenpeng Wang,and Yongzhi Liu from Shanghai Jiao Tong University for valuable help with parallelization.We thank Dr.Chuang Zhang from Southern University of Science and Technology for valuable discussions on the synthetic iterative method.We thank Dr.Saeid Zahiri from Petrosazan Pasargad Asia,Yucheng Shi from the University of Chicago,Xinyue Han from Carnegie Mellon University and Ziyou Wu from the University of Michigan for valuable help in developing the code.Y.H.and H.B.acknowledge the support by the National Natural Science Foundation of China(52122606).The computations in this paper were run on theπ2.0 cluster supported by the Center for High Performance Computing at Shanghai Jiao Tong University.
文摘Understanding thermal transport at the submicron scale is crucial for engineering applications,especially in the thermal management of electronics and tailoring the thermal conductivity of thermoelectric materials.At the submicron scale,the macroscopic heat diffusion equation is no longer valid and the phonon Boltzmann transport equation(BTE)becomes the governing equation for thermal transport.However,previous thermal simulations based on the phonon BTE have two main limitations:relying on empirical parameters and prohibitive computational costs.Therefore,the phonon BTE is commonly used for qualitatively studying the non-Fourier thermal transport phenomena of toy problems.In this work,we demonstrate an ultra-efficient and parameter-free computational method of the phonon BTE to achieve quantitatively accurate thermal simulation for realistic materials and devices.By properly integrating the phonon properties from first-principles calculations,our method does not rely on empirical material properties input.It can be generally applicable for different materials and the predicted results can match well with experimental results.Moreover,by developing a suitable ensemble of advanced numerical algorithms,our method exhibits superior numerical efficiency.The full-scale(from ballistic to diffusive)thermal simulation of a 3-dimensional fin field-effect transistor with 13 million degrees of freedom,which is prohibitive for existing phonon BTE solvers even on supercomputers,can now be completed within two hours on a single personal computer.Our method makes it possible to achieve the predictive design of realistic nanostructures for the desired thermal conductivity.It also enables accurately resolving the temperature profiles at the transistor level,which helps in better understanding the self-heating effect of electronics.
基金supported by the Research Grants Council of the Hong Kong Special Administrative Region, China (Grant 623313)
文摘Fuel cells and flow batteries are promising technologies to address climate change and air pollution problems. An understanding of the complex multiscale and multiphysics transport phenomena occurring in these electrochemical systems requires powerful numerical tools. Over the past decades, the lattice Boltzmann (LB) method has attracted broad interest in the computational fluid dynamics and the numerical heat transfer communities, primarily due to its kinetic nature making it appropriate for modeling complex multiphase transport phenomena. More importantly, the LB method fits well with parallel computing due to its locality feature, which is required for large-scale engineering applications. In this article, we review the LB method for gas-liquid two-phase flows, coupled fluid flow and mass transport in porous media, and particulate flows. Examples of applications are provided in fuel cells and flow batteries. Further developments of the LB method are also outlined.
基金supported by the Foundation of National Key Laboratory of Reactor System Design Technology(No.HT-LW-02-2014003)the State Key Program of National Natural Science of China(No.51436009)
文摘In this paper, a novel model is proposed to investigate the neutron transport in scattering and absorbing medium. This solution to the linear Boltzmann equation is expanded from the idea of lattice Boltzmann method(LBM) with the collision and streaming process. The theoretical derivation of lattice Boltzmann model for transient neutron transport problem is proposed for the first time.The fully implicit backward difference scheme is used to ensure the numerical stability, and relaxation time and equilibrium particle distribution function are obtained. To validate the new lattice Boltzmann model, the LBM formulation is tested for a homogenous media with different sources, and both transient and steady-state LBM results get a good agreement with the benchmark solutions.
基金supported by the National Natural Science Foundation of China(Grants No.51079043,41172204,and 51109139)the Natural Science Foundation of Jiangsu Province(Grant No.BK2011110)
文摘In this study, the lattice Boltzmann method （LBM） was used to simulate the solute transport in a single rough fracture. The self-affine rough fracture wall was generated with the successive random addition method. The ability of the developed LBM to simulate the solute transport was validated by Taylor dispersion. The effect of fluid velocity on the solute transport in a single rough fracture was investigated using the LBM. The breakthrough curves （BTCs） for continuous injection sources in rough fractures were analyzed and discussed with different Reynolds numbers （Re）. The results show that the rough frac~＇e wall leads to a large fluid velocity gradient across the aperture. Consequently, there is a broad distribution of the immobile region along the rough fracture wall. This distribution of the immobile region is very sensitive to the Re and fracture geometry, and the immobile region is enlarged with the increase of Re and roughness. The concentration of the solute front in the mobile region increases with the Re. Furthermore, the Re and roughness have significant effects on BTCs, and the slow solute molecule exchange between the mobile and immobile regions results in a long breakthrough tail for the rough fracture. This study also demonstrates that the developed LBM can be effective in studying the solute transport in a rough fracture.
基金supported by the National Basic Research Program of China (Grant No.2007CB607504)Graduate Independent Innovation Foundation of Shandong University (Grant No.yzc09076)
文摘The full-potential linear augmented plane wave method based on density functional theory is employed to investigate the electronic structure of BaSi2. With the constant relaxation time and rigid band approximation, the electrical conductivity, Seebeck coefficient and figure of merit are calculated by using Boltzmann transport theory, further eval- uated as a function of carrier concentration. We find that the Seebeck coefficient is more anisotropic than electrical conductivity. The figure of merit of BaSi2 is predicted to be quite high at room temperature, implying that optimal doping may be an effective way to improve thermoelectric properties.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51720105007,51806031,11602149,and GZ1257)the Fundamental Research Funds for the Central Universities,China(Grant Nos.DUT16RC(3)116 and DUT19RC(3)006)The computing resources from Supercomputer Center of Dalian University of Technology and ScGrid are greatly acknowledged。
文摘The van der Waals(vdW)heterostructures of bilayer transition metal dichalcogenide obtained by vertically stacking have drawn increasing attention for their enormous potential applications in semiconductors and insulators.Here,by using the first-principles calculations and the phonon Boltzmann transport equation(BTE),we studied the phonon transport properties of WS2/WSe2 bilayer heterostructures(WS2/WSe2-BHs).The lattice thermal conductivity of the ideal WS2/WSe2-BHs crystals at room temperature(RT)was 62.98 W/mK,which was clearly lower than the average lattice thermal conductivity of WS2 and WSe2 single layers.Another interesting finding is that the optical branches below 4.73 THz and acoustic branches have powerful coupling,mainly dominating the lattice thermal conductivity.Further,we also noticed that the phonon mean free path(MFP)of the WS2/WSe2-BHs(233 nm)was remarkably attenuated by the free-standing monolayer WS2(526 nm)and WSe2(1720 nm),leading to a small significant size effect of the WS2/WSe2-BHs.Our results systematically demonstrate the low optical and acoustic phonon modes-dominated phonon thermal transport in heterostructures and give a few important guidelines for the synthesis of van der Waals heterostructures with excellent phonon transport properties.
文摘Simulation of flow and transport through rough walled rock fractures is investigated using the latticeBoltzmann method （LBM） and random walk （RW）, respectively. The numerical implementation isdeveloped and validated on general purpose graphic processing units （GPGPUs）. Both the LBM and RWmethod are well suited to parallel implementation on GPGPUs because they require only next-neighbourcommunication and thus can reduce expenses. The LBM model is an order of magnitude faster onGPGPUs than published results for LBM simulations run on modern CPUs. The fluid model is verified forparallel plate flow, backward facing step and single fracture flow; and the RWmodel is verified for pointsourcediffusion, Taylor-Aris dispersion and breakthrough behaviour in a single fracture. Both algorithmsplace limitations on the discrete displacement of fluid or particle transport per time step to minimise thenumerical error that must be considered during implementation. 2014 Institute of Rock and Soil Mechanics, Chinese Academy of Sciences. Production and hosting byElsevier B.V. All rights reserved.
基金Project supported by the National Basic Research Program of China(Grant Nos.2015CB921202 and 2014CB921103)the National Natural Science Foundation of China(Grant No.11225420)
文摘We show that by integrating out the electric field and incorporating proper boundary conditions,a Boltzmann equation can describe electron transport properties,continuously from the diffusive to ballistic regimes.General analytical formulas of the conductance in D = 1,2,3 dimensions are obtained,which recover the Boltzmann–Drude formula and Landauer–B ¨uttiker formula in the diffusive and ballistic limits,respectively.This intuitive and efficient approach can be applied to investigate the interplay of system size and impurity scattering in various charge and spin transport phenomena,when the quantum interference effect is not important.
文摘Using quasi time dependent semiclassical transport theory, within relaxation time approximation, we obtained coupled electronic current equations in the presence of time varying field, and based on general scattering mechanism,. In the vicinity of Dirac points, we find that a characteristic exponent?corresponds to acoustic phonon scattering,?long range Coulomb scattering mechanism and?is short range (delta or contact potential) scattering in which the conductivity is constant of temperature. The?case is the ballistic regime. In the low energy dynamics of Dirac electrons in graphene, the effect of the time dependent electric field is to alter just the electron charge by?making electronic conductivity nonlinear. The effect of constant magnetic field at finite temperature is also considered.
