High-pressure phonon dispersion of copper by using the modified analytic embedded atom method

By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four oft-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures.

AN EMBEDDED BOUNDARY METHOD FOR ELLIPTIC AND PARABOLIC PROBLEMS WITH INTERFACES AND APPLICATION TO MULTI-MATERIAL SYSTEMS WITH PHASE TRANSITIONS

The embedded boundary method for solving elliptic and parabolic problems in geometrically complex domains using Cartesian meshes by Johansen and Colella （1998, J. Comput. Phys. 147, 60） has been extended for elliptic and parabolic problems with interior boundaries or interfaces of discontinuities of material properties or solutions. Second order accuracy is achieved in space and time for both stationary and moving interface problems. The method is conservative for elliptic and parabolic problems with fixed interfaces. Based on this method, a front tracking algorithm for the Stefan problem has been developed. The accuracy of the method is measured through comparison with exact solution to a two-dimensional Stefan problem. The algorithm has been used for the study of melting and solidification problems.

Ice-Induced Vibrational Response of Single-Pile Offshore Wind-Turbine Foundations

Important challenges must be addressed to make wind turbines sustainable renewable energy sources.A typical problem concerns the design of the foundation.If the pile diameter is larger than that of the jacket platform,traditional mechanical models cannot be used.In this study,relying on the seabed soil data of an offshore wind farm,the m-method and the equivalent embedded method are used to address the single-pile wind turbine foundation problem for different pile diameters.An approach to determine the equivalent pile length is also proposed accordingly.The results provide evidence for the effectiveness and reliability of the model based on the equivalent embedded method.

关系嵌入、利益联盟与“大托管”经营方式创新——基于淮南市店集村的案例分析

“大托管”是推动“土地规模+服务规模”复合型经营方式创新发展的重要方式。文章通过对淮南市店集村“大托管”模式的调研,深入剖析“大托管”的具体运作方式,尝试揭示导致“大托管”发展演变的内在机制。研究发现,在关系嵌入下,“大托管”逐步通过“两委托两跟进一托底”的方式,将农民、村集体、新型农业经营主体、农管家和地方政府等联结起来,形成互惠共济、合作共赢的利益联盟,参与主体之间关系取向的强化以及利益纽带的渐趋复杂化诱发由实行土地流转或土地托管向实行“大托管”转变。同时,还需要社会关系网络中的关系治理机制来维系“大托管”的稳定性和可持续性发展。研究“大托管”经营方式创新路径,对于推进“大托管”运营体系建设具有启发意义。

The Embedding Method for Nonsmooth Equations

In this paper. we present a class of' embedding methods for nonsmooth equations. Under suitable conditions, we Prove that there exists a homotopy solution curve, which is Unique and continuous. We also prove that the solution curve is singlcvalue-d with respect to the homotopy parameter. Then we construct all efficient algorithm for this class of equations and prove its convcrgcnce. Filially, we apply the algorithm to the nonlinear complementarity problem. The numerical results show that tile algorithm is satisfacotry.

A Numerical Embedding Method for Solving the Nonlinear Optimization Problem

A numerical embedding method was proposed for solving the nonlinear optimization problem. By using the nonsmooth theory, the existence and the continuation of the following path for the corresponding homotopy equations were proved. Therefore the basic theory for the algorithm of the numerical embedding method for solving the non-linear optimization problem was established. Based on the theoretical results, a numerical embedding algorithm was designed for solving the nonlinear optimization problem, and prove its convergence carefully. Numerical experiments show that the algorithm is effective.

Productivity simulation of hydraulically fractured wells based on hybrid local grid refinement and embedded discrete fracture model

Using current Embedded Discrete Fracture Models(EDFM) to predict the productivity of fractured wells has some drawbacks, such as not supporting corner grid, low precision in the near wellbore zone, and disregarding the heterogeneity of conductivity brought by non-uniform sand concentration. An EDFM is developed based on the corner grid, which enables high efficient calculation of the transmissibility between the embedded fractures and matrix grids, and calculation of the permeability of each polygon in the embedded fractures by the lattice data of the artificial fracture aperture. On this basis, a coupling method of local grid refinement(LGR) and embedded discrete fracture model is designed, which is verified by comparing the calculation results with the Discrete Fracture Network(DFN) method and fitting the actual production data of the first hydraulically fractured well in Iraq. By using this method and orthogonal experimental design, the optimization of the parameters of the first multi-stage fractured horizontal well in the same block is completed. The results show the proposed method has theoretical and practical significance for improving the adaptability of EDFM and the accuracy of productivity prediction of fractured wells, and enables the coupling of fracture modeling and numerical productivity simulation at reservoir scale.

Efficient production optimization for naturally fractured reservoir using EDFM

Naturally fractured reservoirs make important contributions to global oil and gas reserves and production.The modeling and simulation of naturally fractured reservoirs are different from conventional reservoirs as the existence of natural fractures.To address the development optimization problem of naturally fractured reservoirs,we propose an optimization workflow by coupling the optimization methods with the embedded discrete fracture model(EDFM).Firstly,the effective and superior performance of the workflow is verified based on the conceptual model.The stochastic simplex approximate gradient(StoSAG)algorithm,the ensemble optimization(EnOpt)algorithm,and the particle swarm optimization(PSO)algorithm are implemented for the production optimization of naturally fractured reservoirs based on the improved versions of the Egg model and the PUNQ-S3 model.The results of the two cases demonstrate the effectiveness of this optimization workflow by finding the optimal well controls which yield the maximum net present value(NPV).Compared to the initial well control guess,the final NPV obtained from the production optimization of fractured reservoirs based on all three optimization algorithms is significantly enhanced.Compared with the optimization results of the PSO algorithm,StoSAG and EnOpt have significant advantages in terms of final NPV and computational efficiency.The results also show that fractures have a significant impact on reservoir production.The economic efficiency of fractured reservoir development can be significantly improved by the optimization workflow.

嵌入和结构位视角下企业创新网络研究

企业创新网络是企业创新发展过程中的重要创新方式,其创新网络的完善对企业创新能力的提高有着重要的意义。文章基于嵌入理论和结构位视角研究创新网络对企业创新能力的影响,将影响因素分为关系嵌入和结构嵌入,同时在此过程中加入企业的吸收能力在创新过程的调节作用,提出假设并用层次回归法进行实证,最后得出结论:企业的强关系、弱关系网络和社会结构网络对其创新能力有积极的影响,但需要吸收能力的调节,吸收能力越强,则网络的积极作用越明显;企业与高校创新网络链还不能为企业创新提供正向作用。结尾综合前者的论述对完善创新网络链提出建议。

Recursive weighted least squares estimation algorithm based on minimum model error principle

Kalman filter is commonly used in data filtering and parameters estimation of nonlinear system,such as projectile's trajectory estimation and control.While there is a drawback that the prior error covariance matrix and filter parameters are difficult to be determined,which may result in filtering divergence.As to the problem that the accuracy of state estimation for nonlinear ballistic model strongly depends on its mathematical model,we improve the weighted least squares method(WLSM)with minimum model error principle.Invariant embedding method is adopted to solve the cost function including the model error.With the knowledge of measurement data and measurement error covariance matrix,we use gradient descent algorithm to determine the weighting matrix of model error.The uncertainty and linearization error of model are recursively estimated by the proposed method,thus achieving an online filtering estimation of the observations.Simulation results indicate that the proposed recursive estimation algorithm is insensitive to initial conditions and of good robustness.

Molecular dynamics simulation on thermodynamic properties of Pb-Ag alloys

Molecular dynamics simulation was used to simulate the thermodynamic properties of three binary alloys,Pb-Ag （1：1）,Pb-Ag （4：1）,and Pb-Ag （9：1）.The energy functions,such as excess free energy,cohesive energy,and formation energy,were calculated.The calculated values agree well with the experimental ones.The atomic interactions were analyzed in macroscopic and microcosmic views and both are consistent well.

MEAM Potential with Angular Dependence for TiAl

The modified embedded atom method (MEAM) is an empirical extension of the embedded atom method (EAM) that includes angular forces. By fitted to the lattice constants, the cohesive energy, the APE (anti-phase boundary) energy, and the vacancy formation energy of TiAl, an accurate MEAM potential is obtained for the TiAl system with L10 structure. The calculation results of the properties of TiAl are in good agreement with experiments and the results of first principle (F.P.) calculations.

Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress

Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy(γusf), stable stacking fault energy(γsf), and unstable twin fault energy(γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions.The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material.

MD simulation of a copper rod under thermal shock

In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software.

Quantum Mechanical Calculations of High-T_cFe-Superconductors

In introduction we presented a short historical survey of the discovery of superconductivity (SC) up to the Fe-based materials that are not superconducting in a pure state. For this type of material, the transition to SC state occurs in presence of different dopants. Recently in the Fe-based materials at high pressures, the SC was obtained at room critical temperature. In this paper, we present the results of calculations of the isolated cluster representing infinitum crystal with Rh and Pd as dopants. All calculations are performed with the suite of programs Gaussian 16. The obtained results are compared with our previous results obtained for embedded cluster using Gaussian 09. In the case of embedded cluster our methodology of the Embedded Cluster Method at the MP2 electron correlation level was applied. In the NBO population analysis two main features are revealed: the independence of charge density transfer from the spin density transfer and, the presence of orbitals with electron density but without spin density. This is similar to the Anderson’s spinless holon and confirms our conclusions in previous publications that the possible mechanism for superconductivity can be the RVB mechanism proposed by Anderson for high Tc superconductivity in cuprates.

Coalescence of heteroclusters Au_(767) and Ag_(767):a molecular-dynamics study

This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.

A NEW N-BODY POTENTIAL AND ITS APPLICATION

Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution.

Formation Enthalpies of Ce-Th-Yb Calculated with EAM

The parameters of embedded atom method for elements Ce, Th and Yb were determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. The alloy potential was taken as the form of Johnson′s. The formation enthalpies of Th-Ce, Th-Yb and Ce-Yb binary alloys systems and Ce-Th-Yb ternary alloy were calculated with the present embedded atom potentials. The calculations for binary alloys are in good agreement with the results calculated with Miedema′s theory. As for the ternary alloy, the calculated formation enthalpies are in good agreement with those extrapolated from the formation enthalpies of constitutive binary alloys by Toop′s model.

Enthalpies of Formation of Noble Metal Binary Alloys Bearing Rh or Ir

The modified embedded atom method proposed by authors has been applied to calculating the enthalpies of formation of random alloys and the ordered intermetallic compounds for noble metal binary systems bearing Rh or Ir. The present results are in good agreement with those of Miedema theory, available experiments and the first-principles quantum mechanics calculations. The present results indicate that Cu-Rh, Cu-lr, Ag-Rh, Ag-lr, Au-Rh, Au-lr, Pd-Rh and Pd-lr systems are repulsive, however, IMi-Rh, Ni-lr, Pt-lr, Pt-Rh and Rh-lr systems form solid solutions and Ni-Rh, Ni-lr and Pt-Rh show ordering tendency.

EAM Analysis of the Lattice Parameter Effect in Order-Disorder Transformation

The embedded atom method (EAM) was used to theoretically analyze the effect of the lattice parameter variation on the order-disorder transformation in binary alloys. Based on EAM, it is found that only one kind of order-disorder transition (second-order transition) exists for AB alloy. Three groups of order-disorder transformation can be observed for the A(3)B or AB(3) compounds. For group I, the order-disorder is a completely first-order transition. For group II, the order-disorder transformation is a classical first-order transition. For group III, the order-disorder transformation is found to be a second-order transition. The lattice parameter variations have a significant effect on E-2 coefficient, which is related to the ordering energy. These results are in good agreement with experiments.