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The rarefied flow and multi-scale flow are crucial for the aerodynamic design of spacecraft, ultra-low orbital vehicles and plumes. By introducing a discrete velocity space, the Boltzmann method, such as the discrete velocity method and unified methods, can capture complex and non-equilibrium velocity distribution functions (VDFs) and describe flow behaviors exactly. However, the extremely steep slope and high concentration of the gas VDFs in a local particle velocity space make it very difficult for the Boltzmann method with structured velocity space to describe high speed flow. Therefore, the adaptive velocity space (AVS) is required for the Boltzmann solvers to be practical in complex rarefied flow and multi-scale flow. This paper makes two improvements to the AVS approach, which is then incorporated into a general discrete velocity framework, such as the unified gas-kinetic scheme. Firstly, a global velocity mesh is used to prevent the interpolation of the VDFs at the physical interface during the calculation of the microscopic fluxes, maintaining the program's high level of parallelism. Secondly, rather than utilizing costly interpolation, the VDFs on a new velocity space were reconstruction using the ``consanguinity" relationship. In other words, a split child node's VDF is the same as its parent's VDF, and a merged parent's VDF is the average of its children's VDFs. Additionally, the discrete deviation of the equilibrium distribution functions is employed to maintain the proposed method's conservation. Moreover, an appropriate set of adaptive parameters is established to enhance the automation of the proposed method. Finally, a number of numerical tests are carried out to validate the proposed method.

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.

In this study, the multiple solutions of Nonlinear Coupled Constitutive Relation (NCCR) model are firstly observed and a way for identifying the physical solution is proposed. The NCCR model proposed by Myong is constructed from the generalized hydrodynamic equations of Eu, and aims to describe rarefied flows. The NCCR model is a complicated nonlinear system. Many assumptions have been used in the schemes for solving the NCCR equations. The corresponding numerical methods may be associated with unphysical solution and instability. At the same time, it is hard to analyze the physical accuracy and stability of NCCR model due to the uncertainties in the numerical discretization. In this study, a new numerical method for solving NCCR equations is proposed and used to analyze the properties of NCCR equations. More specifically, the nonlinear equations are converted into the solutions of an objective function of a single variable. Under this formulation, the multiple solutions of the NCCR system are identified and the criteria for picking up the physical solution are proposed. Therefore, a numerical scheme for solving NCCR equations is constructed. A series of flow problems in the near continuum and low transition regimes with a large variation of Mach numbers are conducted to validate the numerical performance of proposed method and the physical accuracy of NCCR model., Comment: 47 pages, 67 figures

The rarefied flow and multi-scale flow are crucial for the aerodynamic design of spacecraft, ultra-low orbital vehicles and plumes. By introducing a discrete velocity space, the discrete velocity method (DVM) and unified methods can capture complex and non-equilibrium distribution functions and describe flow behaviors exactly. The unified methods predict flows from continuum to rarefied regimes by adopting unified modeling, and they can be further applied to other multi-scale physics such as radiation heat transfer, phonon heat transfer and plasma. In the flow field, the concrete dynamic process needs to describe the gas-gas interaction and gas-surface interaction (GSI). However, in both DVM and unified methods, only a simple but not accurate GSI is used, which can be regarded as a Maxwell GSI with a fixed accommodation coefficient of 1 (full accommodation) at the present stage. To overcome the bottleneck in extending DVM and unified methods to the numerical experiment and investigate real multi-scale flow physics, this paper realizes precise GSI in the DVM framework by constructing the boundary conditions of a concrete Maxwell GSI with an adjustable accommodation coefficient. In the constructing process, the problems of macro-conservation and micro-consistency in the DVS at the boundary are well solved by reflected macroscopic flux and interpolation distribution function and interpolation error correction, respectively. Meanwhile, considering that the multi-scale flows in the background of aeronautics and aerospace are often at supersonic and hypersonic speeds, the unstructured velocity space (UVS) is essential. From the perspective of generality, the GSI is forced on UVS. Besides, by combined with the unified method (the unified gas-kinetic scheme in the paper), the effectiveness and validity of the present GSI on the DVM framework are verified by a series of simulations.

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.

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.