arXiv subjects

Sha Liu

Publications and source records attributed to Sha Liu.

35 records · Page 2Linked to original sources

arXiv2022

First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

The whole Al-Li phase diagram is predicted from first principles calculations and statistical mechanics including the effect of configurational and vibrational entropy. The formation enthalpy of different configurations at different temperatures was accurately predicted by means of cluster expansions that were fitted from first principles calculations. The vibrational entropic contribution of each configuration was determined from the bond length vs. bond stiffness relationships for each type of bond and the Gibbs free energy of the different phases was obtained as a function of temperature from Monte Carlo simulations. The predicted phase diagram was in excellent agreement with the currently accepted experimental one in terms of the stable (AlLi, Al2Li3, AlLi2, Al4Li9) and metastable (Al3Li) phases, of the phase boundaries between them and of the maximum stability temperature of line compounds. In addition, it provided accurate information about the gap between Al3Li and AlLi solvus lines. Finally, the influence of the vibrational entropy on the correct prediction of the phase diagram is discussed. Overall, the methodology shows that accurate phase diagrams of alloys of technological interest can be predicted from first principles calculations.

cond-mat.mtrl-sci↗

arXiv2022

Unified gas-kinetic scheme with simplified multi-scale numerical flux for thermodynamic non-equilibrium flow in all flow regimes

In this paper, a unified gas-kinetic scheme (UGKS) with simplified multi-scale numerical flux is proposed for the thermodynamic non-equilibrium flow simulation involving the excitation of molecular vibrational degrees of freedom in all flow regimes. The present UGKS keep the basic conservation laws of the macroscopic flow variables and the microscopic gas distribution function in a discretized space. In order to improve the efficiency of the UGKS, a simplify multi-scale numerical flux is directly constructed from the characteristic difference solution of the kinetic model equation. In addition, a new BGK-type kinetic model for diatomic gases is proposed to describe the high-temperature thermodynamic non-equilibrium effect, which is a phenomenological relaxation model with the continuous distribution modes of rotational and vibrational energies. In present model, the equilibrium distribution functions is constructed by using a multi-dimensional Hermitian expansion around the Maxwellian distribution to achieve the correct Prandtl number and proper relaxation rate of heat fluxes. Furthermore, the application of the unstructured discrete velocity space (DVS) and a simple integration error correction reduce the number of velocity mesh significantly and make the present method be a efficient tool for simulations of flows in all flow regimes. The new scheme are examined in a series of cases, such as Sod's shock tube, high non-equilibrium shock structure, hypersonic flow around a circular cylinder with Knudsen (Kn) number Kn = 0.01, and the rarefied hypersonic flow over a flat plate with a sharp leading edge. The present UGKS results agree well with the benchmark data of DSMC and the other validated methods.

physics.flu-dyn↗

arXiv2022

Investigation of nonlinear squeeze-film damping involving rarefied gas effect in micro-electro-mechanical-systems

In this paper, the nonlinear squeeze-film damping (SFD) involving rarefied gas effect in the micro-electro-mechanical-systems (MEMS) is investigated. Considering the motion of structures (beam, cantilever, and membrane) in MEMS, the dynamic response of structure will be influenced largely by the squeeze-film damping. In the traditional model, a viscous damping assumption that damping force is linear with moving velocity is used. As the nonlinear damping phenomenon is observed for a micro-structure oscillating with a high-velocity, this assumption is invalid and will generates error result for predicting the response of micro-structure. In addition, due to the small size of device and the low pressure of encapsulation, the gas in MEMS usually is rarefied gas. Therefore, to correctly predict the damping force, the rarefied gas effect must be considered. To study the nonlinear SFD phenomenon involving the rarefied gas effect, a kinetic method, namely discrete unified gas kinetic scheme (DUGKS), is introduced. And based on DUGKS, two solving methods, a traditional decoupled method (Eulerian scheme) and a coupled framework (arbitrary Lagrangian-Eulerian scheme), are adopted. With these two methods, two basic motion forms, linear (perpendicular) and tilting motions of a rigid micro-beam, are studied with forced and free oscillations.

physics.flu-dyn↗

arXiv2021

A direct relaxation process for particle methods in gas kinetic theory

The multi-scale flow mechanism is crucial for force and heat loaded on near-space and reentry vehicles, the control of spacecraft by thrusters, the propelling and cooling of MEMS, etc. Since the continuum flow and rarefied flow often exist simultaneously, the modeling and prediction for such a multi-scale flow field is very complicated. One important and efficient way of predicting the multi-scale flow is constructing numerical methods by adapting the multi-scale properties of the temporal integral solutions (or equivalent characteristic line solutions) for the model equations in the gas-kinetic theory. The model equations can be classified into FP-type and BGK-type, and the numerical methods can have deterministic form or stochastic particle form. Since these numerical methods are strictly based on model equations, they are also restricted by the model equations. The difficulty and complexity in constructing model equation that has complete asymptotic preserving property for gas mixture with non-equilibrium internal energy will prevent the further extension of these methods. Therefore, this paper addresses the question whether a multi-scale numerical method can be established not on the model equations, but directly adapts the relaxation rates of macroscopic variables such as stress and heat flux. Since the algorithm of multi-scale particle method based on BGK-type equation is clear and simple, its collision step is modified in this work, where the macroscopic variables firstly evolve according to their relaxation rates, and then the molecules that participate in inter-molecular collisions get their after-collision velocities from the after-evolution macroscopic variables. Therefore, this direct relaxation process does not depend on the model equations anymore. Finally, the validity and accuracy of the particle method with direct relaxation process are examined with five test cases.

physics.comp-ph↗

arXiv2020

An implicit kinetic inviscid flux for predicting continuum flows in all speed regimes

In this study, the kinetic inviscid flux (KIF) is improved and an implicit strategy is coupled. The recently proposed KIF is a kind of inviscid flux, whose microscopic mechanism makes it good at solving shock waves, with advantages against the shock instability phenomenon. When developing the implicit KIF, a phenomenon is noticed that the kinetic flux vector splitting (KFVS) part in boundary layers not only reduces the accuracy, but seriously reduces the Courant-Friedrichs-Lewy (CFL) number as well. As a result, in this paper, a new weight is proposed about how to combine the KFVS method well with the totally thermalized transport (TTT) method. Besides admitting the using of larger CFL numbers, this new weight brings about more accurate numerical results like pressure, friction coefficient and heat flux when solving shock waves, boundary layers and complex supersonic/hypersonic flows. In order to examine the validity, accuracy and efficiency of the present method, six numerical test cases, covering the whole speed regime, are conducted, including the hypersonic viscous flow past a cylinder, the hypersonic double-cone flow, the hypersonic double-ellipsoid flow, the laminar shock boundary layer interaction, the supersonic flow around a ramp segment and the lid-driven cavity flow. The advantages of this scheme and corresponding mechanisms are to be discussed in detail.

physics.flu-dyn↗

arXiv2020

A high order kinetic flow solver based on flux reconstruction framework

The goal of this paper is to develop a high order numerical method based on Kinetic Inviscid Flux (KIF) method and Flux Reconstruction (FR) framework. The KIF aims to find a balance between the excellent merits of Gas-Kinetic Scheme (GKS) and the lower computational costs. The idea of KIF can be viewed as an inviscid-viscous splitting version of the gas-kinetic scheme, and Shu and Ohwada have made the fundamental contribution. The combination of Totally Thermalized Transport (TTT) scheme and Kinetic Flux Vector Splitting (KFVS) method are achieved in KIF. Using a coefficient which is related to time step $δt$ and averaged collision time $τ$, KIF can adjust the weights of TTT and KFVS flux in the simulation adaptively. By doing the inviscid-viscous splitting, KIF is very suitable and easy to integrate into the existing framework. The well understood FR framework is used widely for the advantages of robustness, economical costs and compactness. The combination of KIF and FR is originated by three motivations. The first purpose is to develop a high order method based on the gas kinetic theory. The second reason is to keep the advantages of GKS. The last aim is that the designed method should be more efficient. In present work, we use the KIF method to replace the Riemann flux solver applied in the interfaces of elements. The common solution at the interface is computed according to the gas kinetic theory, which makes the combination of KIF and FR scheme more reasonable and available. The accuracy and performance of present method are validated by several numerical cases. The Taylor-Green vortex problem has been used to verify its potential to simulate turbulent flows.

physics.comp-ph↗

arXiv2020

A multi-scale kinetic inviscid flux extracted from the gas-kinetic scheme for simulating incompressible and compressible flows

A Kinetic Inviscid Flux (KIF) is proposed for simulating incompressible and compressible flows. It is constructed based on the direct modeling of multi-scale flow behaviors, which is used in the Gas-Kinetic Scheme (GKS), the Unified Gas-Kinetic Scheme (UGKS), the Discrete Unified Gas-Kinetic Scheme (DUGKS), etc.. In KIF, the discontinuities (such as the shock wave) that can not be well resolved by mesh cells are mainly solved by the Kinetic Flux Vector Splitting (KFVS) method representing the free transport mechanism (or micro-scale mechanism), while in other flow regions that are smooth, the flow behavior is solved mainly by the central-scheme-like Totally Thermalized Transport (TTT). The weights of KFVS and TTT in KIF is automatically determined by those in the theory of direct modeling. Two ways of choosing the weights in KIF are proposed, which are actually the weights adopted in the UGKS and the DUGKS, respectively. By using the test cases of Sod shock tube, rarefaction wave, the boundary layer of flat plate, the cavity flow and hypersonic flow over circular cylinder, the validity and accuracy of the present method are examined. The KIF does not suffer from the carbuncle phenomenon, and does not introduce extra numerical viscosity in smooth regions. Especially, in the case of hypersonic cylinder, it gives a quite sharp and clear density and temperature contours. The KIF can be viewed as an inviscid-viscous splitting version of the GKS. By the doing this splitting, it is easy to be used in the traditional CFD frameworks. It can also be classified as a new type in the numerical schemes based on the kinetic theory that are represented by the works in Ref. \cite{SunA} and Ref. \cite{ohwada2018a}, except the weights are determined by the weights of direct modeling.

physics.comp-ph↗

arXiv2020

A multiscale discrete velocity method for model kinetic equations

In this paper, authors focus effort on improving the conventional discrete velocity method (DVM) into a multiscale scheme in finite volume framework for gas flow in all flow regimes. Unlike the typical multiscale kinetic methods unified gas-kinetic scheme (UGKS) and discrete unified gas-kinetic scheme (DUGKS), which concentrate on the evolution of the distribution function at the cell interface, in the present scheme the flux for macroscopic variables is split into the equilibrium part and the nonequilibrium part, and the nonequilibrium flux is calculated by integrating the discrete distribution function at the cell center, which overcomes the excess numerical dissipation of the conventional DVM in the continuum flow regime. Afterwards, the macroscopic variables are finally updated by simply integrating the discrete distribution function at the cell center, or by a blend of the increments based on the macroscopic and the microscopic systems, and the multiscale property is achieved. Several test cases, involving unsteady, steady, high speed, low speed gas flows in all flow regimes, have been performed, demonstrating the good performance of the multiscale DVM from free molecule to continuum Navier-Stokes solutions and the multiscale property of the scheme is proved.

physics.comp-ph↗

arXiv2020

Simplified Unified Wave-Particle Method with Quantified Model-Competition Mechanism for Numerical Calculation of Multi-Scale Flows

A Quantified Model-Competition (QMC) mechanism for multi-scale flows is extracted from the integral (analytical) solution of the Boltzmann-BGK model equation. In the QMC mechanism, the weight of the rarefied model and the weight of the continuum (aerodynamic/hydrodynamic) model are quantified. Then, a Simplified Unified Wave-Particle method (SUWP) is constructed based the on the QMC mechanism. In the SUWP, the stochastic particle method and the continuum Navier-Stokes method are combined together. Their weights are determined by the QMC mechanism quantitatively in every discrete cells of the computational domain. The validity and accuracy of the present numerical method are examined using a series of test cases including the high non-equilibrium shock wave structure case, the unsteady Sod shock-tube case with a wide range of Kn number, the hypersonic flow around the circular cylinder from the free-molecular regime to the near continuum regime, and the viscous boundary layer case. In the construction process of the present method, an anti-dissipation effect in the continuum mechanism is also discussed.

physics.comp-ph↗

arXiv2019

A conservative discrete velocity method for the ellipsoidal Fokker-Planck equation in gas-kinetic theory

A conservative discrete velocity method (DVM) is developed for the ellipsoidal Fokker-Planck (ES-FP) equation in prediction of non-equilibrium neutral gas flows in this paper. The ES-FP collision operator is solved in discrete velocity space in a concise and quick finite difference framework. The conservation problem of discrete ES-FP collision operator is solved by multiplying each term in it by extra conservative coefficients whose values are very closed to unity. Their differences to unity are in the same order of the numerical error in approximating the ES-FP operator in discrete velocity space. All the macroscopic conservative variables (mass, momentum and energy) are conserved in the present modified discrete ES-FP collision operator. Since the conservation property in discrete element of physical space is very important for numerical scheme when discontinuity and large gradient exist in flow field, a finite volume framework is adopted for the transport term of ES-FP equation. For $nD$-$3V$ ($n<3$) cases, a $nD$-quasi $nV$ reduction is specially proposed for ES-FP equation and the corresponding FP-DVM method, which can greatly reduce the computational cost. The validity and accuracy of both ES-FP equation and FP-DVM method are examined using a series of $0D$-$3V$ homogenous relaxation cases and $1D$-$3V$ shock structure cases with different $Mach$ numbers, in which $1D$-$3V$ cases are reduced to $1D$-quasi $1V$ cases. Both the predictions of $0D$-$3V$ and $1D$-$3V$ cases match well with the benchmark results such as analytical Boltzmann solution, direct full-Boltzmann numerical solution and DSMC result. Especially, the FP-DVM predictions match well with the DSMC results in the $Mach$ 8.0 shock structure case, which is in high non-equilibrium, and is a challenge case of the model Boltzmann equation and the corresponding numerical methods.

physics.comp-ph↗

arXiv2015

1D momentum-conserving systems: the conundrum of anomalous versus normal heat transport

Transport and diffusion of heat in one dimensional (1D) nonlinear systems which {\it conserve momentum} is typically thought to proceed anomalously. Notable exceptions, however, exist of which the rotator model is a prominent case. Therefore, the quest arises to identify the origin of manifest anomalous transport in those low dimensional systems. Here, we develop the theory for both, momentum/heat diffusion and its corresponding momentum/heat transport. We demonstrate that the second temporal derivative of the mean squared deviation of the momentum spread is proportional to the equilibrium correlation of the total momentum flux. This result in turn relates, via the integrated momentum flux correlation, to an effective viscosity, or equivalently, to the underlying momentum diffusivity. We put forward the intriguing hypothesis that a fluid-like momentum dynamics with a {\it finite viscosity} causes {\it normal} heat transport; its corollary being that superdiffusive momentum diffusion with an intrinsic {\it diverging viscosity} in turn yields {\it anomalous} heat transport. This very hypothesis is corroborated over wide extended time scales by use of precise molecular dynamics simulations. The numerical validation of the hypothesis involves three distinct archetype classes of nonlinear pair-interaction potentials: (i) a globally bounded pair interaction (the noted rotator model), (ii) unbounded interactions acting at large distances (the Fermi-Pasta-Ulam $β$ model, or the rotator model amended with harmonic pair interactions) and (iii), a pair interaction potential being unbounded at short distances while displaying an asymptotic free part (Lennard-Jones model).

cond-mat.stat-mech↗

arXiv2015

Renormalized phonons in nonlinear lattices: A variational approach

We propose a variational approach to study renormalized phonons in momentum conserving nonlinear lattices with either symmetric or asymmetric potentials. To investigate the influence of pressure to phonon properties, we derive an inequality which provides both the lower and upper bound of the Gibbs free energy as the associated variational principle. This inequality is a direct extension to the Gibbs-Bogoliubov inequality. Taking the symmetry effect into account, the reference system for the variational approach is chosen to be harmonic with an asymmetric quadratic potential which contains variational parameters. We demonstrate the power of this approach by applying it to one dimensional nonlinear lattices with a symmetric or asymmetric Fermi-Pasta- Ulam type potential. For a system with a symmetric potential and zero pressure, we recover existing results. For other systems which beyond the scope of existing theories, including those having the symmetric potential and pressure, and those having the asymmetric potential with or without pressure, we also obtain accurate sound velocity.

cond-mat.stat-mech↗

arXiv2014

Triggering waves in nonlinear lattices: Quest for anharmonic phonons and corresponding mean free paths

Guided by a stylized experiment we develop a self-consistent anharmonic phonon concept for nonlinear lattices which allows for explicit "visualization." The idea uses a small external driving force which excites the front particles in a nonlinear lattice slab and subsequently one monitors the excited wave evolution using molecular dynamics simulations. This allows for a simultaneous, direct determination of the existence of the phonon mean free path with its corresponding anharmonic phonon wavenumber as a function of temperature. The concept for the mean free path is very distinct from known prior approaches: the latter evaluate the mean free path only indirectly, via using both, a scale for the phonon relaxation time and yet another one for the phonon velocity. Notably, the concept here is neither limited to small lattice nonlinearities nor to small frequencies. The scheme is tested for three strongly nonlinear lattices of timely current interest which either exhibit normal or anomalous heat transport.

cond-mat.stat-mech↗

arXiv2014

Anomalous Heat Diffusion

Consider anomalous energy spread in solid phases, i.e., $MSD= \int (x -{\langle x \rangle}_E)^2 ρ_E(x,t)dx \propto t^β$, as induced by a small initial excess energy perturbation distribution $ρ_{E}(x,t=0)$ away from equilibrium. The associated total thermal equilibrium heat flux autocorrelation function $C_{JJ}(t)$ is shown to obey rigorously the intriguing relation, $d^2 MSD/dt^2 = 2C_{JJ}(t)/(k_BT^2c)$, where $c$ is the specific volumetric heat capacity. Its integral assumes a time-local Helfand-moment relation; i.e. $ dMSD/dt|_{t=t_s} = 2/(k_BT^2c)\int_0^{t_s} C_{JJ}(s)ds$, where the chosen cut-off time $t_s$ is determined by the maximal signal velocity for heat transfer. Given the premise that the averaged nonequilibrium heat flux is governed by an anomalous heat conductivity, energy diffusion scaling determines a corresponding anomalous thermal conductivity scaling behaviour.

cond-mat.stat-mech↗

arXiv2013

Classical Heat Transport in Anharmonic Molecular Junctions: Exact Solutions

We study full counting statistics for classical heat transport through anharmonic/nonlinear molecular junctions formed by interacting oscillators. Analytical result of the steady state heat flux for an overdamped anharmonic junction with arbitrary temperature bias is obtained. It is found that the thermal conductance can be expressed in terms of temperature dependent effective force constant. The role of anharmonicity is identified. We also give the general formula for the second cumulant of heat in steady state, as well as the average geometric heat flux when two temperatures are modulated adiabatically. We present an anharmonic example for which all cumulants for heat can be obtained exactly. For a bounded single oscillator model with mass we found that the cumulants are independent of the nonlinear potential.

cond-mat.stat-mech↗

arXiv2012

Geometric Heat Flux for Classical Thermal Transport in Interacting Open Systems

We study classical heat conduction in a dissipative open system composed of interacting oscillators. By exactly solving a twisted Fokker-Planck equation which describes the full counting statistics of heat flux flowing through the system, we identify the geometric-phase-like effect and examine its impact on the classical heat transport. Particularly, we find that the nonlinear interaction as well as the closely related temperature-dependence of system-parameters are crucial in manifesting the geometric-phase contribution of heat flux. Finally, we propose an electronic experiment based on RC circuits to verify our theoretical predictions.

cond-mat.stat-mech↗

arXiv2012

Anomalous Heat Conduction and Anomalous Diffusion in Low Dimensional Nanoscale Systems

Thermal transport is an important energy transfer process in nature. Phonon is the major energy carrier for heat in semiconductor and dielectric materials. In analogy to Ohm's law for electrical conductivity, Fourier's law is a fundamental rule of heat transfer in solids. It states that the thermal conductivity is independent of sample scale and geometry. Although Fourier's law has received great success in describing macroscopic thermal transport in the past two hundreds years, its validity in low dimensional systems is still an open question. Here we give a brief review of the recent developments in experimental, theoretical and numerical studies of heat transport in low dimensional systems, include lattice models, nanowires, nanotubes and graphenes. We will demonstrate that the phonon transports in low dimensional systems super-diffusively, which leads to a size dependent thermal conductivity. In other words, Fourier's law is breakdown in low dimensional structures.

cond-mat.stat-mech↗