Papers by Keyword: EAM

Abstract: This article considers the issues related to the correct description of the internal structure of grain boundaries in metals. We offered a mathematical model describing grain boundaries formation as a result of two-sided crystallization by applying molecular dynamics method with third-type boundary conditions for heat extraction (Newton-Richman law). In the construction of the interatomic potential, the embedded atom method (EAM) is used. The work offers an algorithm for generation of initial conditions for two adjacent grains with different crystal lattices orientation and melt between them. To detect defects and defective areas we use a central symmetry parameter. The system energy before and after the crystallization process is estimated.

Abstract: Restructuring process of vacancy voids under the influence of post-cascade shock waves is studied by molecular dynamics method. It is shown that depending on the time gaps, which generate waves, voids can either be combined into a single complex, or break up into separate parts.

Abstract: The paper describe the EAM function by proposing the main modules and major business processes, abstracting the main business processes.it implements preventive maintenance of assets, assets track, the whole process of life-cycle management based on the equipment,asset account and treat management maintenance as the core, the submission, approval,implementation of work order as main line. EAM can effectively improve the efficiency of equipment maintenance, reduce maintenance and repair costs, improve asset reliability and value.

Abstract: We explored a new type alloy EAM potential (CLI-EAM) that the value of atomic electron density and pair potential between distinct atoms are obtained by Chen’s lattice inversion based on first-principles calculations. The alloy CLI-EAM potential acquired from NiAl alloy can also apply in Ni3Al successfully and the results of basic properties agreed with the experiments. The results of formation energy of point defects of NiAl and Ni₃Al alloy indicate that the structural defects are anti-site defects of Al when enrichments of Al atoms.

Abstract: This paper improves the broadband equivalent circuit model (ECM) modeling method of Electro-absorption Modulator. According to the principle of Circuit Partitioning Simplified, the series form of the original increased frequency impedance model is transformed into the parallel form. The result shows that the new method eliminates the process of the impedance type verification, will not introduce new nodes, and reduces the computation. After testing, the maximum relative error of this model to fit measurement data is only 0.693%. This method’s simulation results are consistent with the test data of ECM better in 0-8GHz frequency range.

Abstract: We explored a new type EAM potential (CLI-EAM) that the value of atomic electron density and pair potential functions are obtained by Chen’s lattice inversion based on first-principles calculations. This EAM potential is applied to Cu, Ag, Cu and Pt metals successfully and the results of basic properties agreed with the experiments. For the same metal, the cohesive energy of fcc structures are the lower than bcc structures.

Abstract: In nanometric cutting process, the actual material removal can take place at atomic level, which makes it difficult or impossible to observe the machining phenomena and measure the cutting parameters in experiments. However, it is crucial to investigate the cutting process in nanoscale. In this study, the molecular dynamics (MD) method is employed to model and simulate the process of cutting monocrystalline copper. The two-body Morse potential and the many-body EAM potential are used for the atoms interaction in the workpiece to study the effect of different potential function on the simulation results. It is found that there are no obvious differences in the chip formation between Morse and EAM potential, but the Morse potential results in higher potential energy and more chips generated in the cutting process.

Abstract: In nanometric cutting process, the actual material removal can take place at atomic level, which makes the observation of machining phenomena and the measurement of cutting parameters difficult or impossible in experiments. However, it is crucial to investigate the cutting process in nanoscale. In this work, molecular dynamics (MD) is used to study effects of cutting parameters on nanometric cutting process with the aid of EAM potential. The result of the simulation shows that higher cutting speed leads to a rough machined surface with a relative large deformation in workpiece. It is found that a smaller cutting depth results in less plastic deformation and fewer dislocations in workpiece, and also results in a smoother machined surface. Rake angle has big effect on the chip formation, potential energy and the machined surface.

Abstract: An EAM interatomic potential for the ordered AlMo3 intermetallic is developed and applied to the study of point defects in the AlMo3. The equilibrium concentrations of vacancies and antisites are calculated using statistical thermodynamics. Results show that antisites are the most abundant type of defect in a range of temperatures and compositions close to stoichiometry. Finally, the diffusion by vacancy mechanism in the same structure is studied through the kinetic Monte Carlo technique. Possible atomic mechanisms of diffusion are suggested and analyzed in some detail.