Multiscale Simulation Using the Generalized Interpolation Material Point Method, Discrete Dislocations and Molecular Dynamics

A multiscale simulation scheme that spans the atomistic scale to the continuum has been developed for materials simulations in this study. At the continuum scale, the generalized interpolation material point (GIMP) method has been extended for parallel processing using the Structured Adaptive Mesh Refinement Application Infrastructure (SAMRAI). A contact algorithm in GIMP has been developed for the treatment of contact pair between a rigid indenter and a deformable workpiece. Two spatial refinement schemes for GIMP are presented for simulations with highly localized stress gradients at the continuum scale. A method for multiscale simulation bridging different scales, namely the continuum scale using GIMP, the mesoscale using discrete dislocations and the atomistic scale using the molecular dynamics (MD), is presented and validated in two dimensions.Numerical simulations with multiple length scales from nanometer to millimeter were conducted and validated on a 2D nanoindentation problem. Numerical simulations of several problems, such as tension, indentation, stress concentration and stress distribution near a crack (mode I crack problem) are presented to validate the refinement schemes at the continuum scale as well as the parallel processing algorithm. The capability of handling large deformation in GIMP is also demonstrated. A mode I crack propagation problem is simulated using the coupling algorithm. The stress field near the crack tip was validated by comparing results from coupled simulations with purely GIMP simulations of the same model. Coupled simulation results were also compared with purely MD simulations. A very good agreement was obtained. Other problems, such as dynamic friction problem at atomistic scale and the nanoindentation problem, are also simulated using the multiscale simulation algorithm.Mechanical & Aerospace Engineerin

Modeling and Characterization of Damage Processes in Metallic Materials

This paper describes a broad effort that is aimed at understanding the fundamental mechanisms of crack growth and using that understanding as a basis for designing materials and enabling predictions of fracture in materials and structures that have small characteristic dimensions. This area of research, herein referred to as Damage Science, emphasizes the length scale regimes of the nanoscale and the microscale for which analysis and characterization tools are being developed to predict the formation, propagation, and interaction of fundamental damage mechanisms. Examination of nanoscale processes requires atomistic and discrete dislocation plasticity simulations, while microscale processes can be examined using strain gradient plasticity, crystal plasticity and microstructure modeling methods. Concurrent and sequential multiscale modeling methods are being developed to analytically bridge between these length scales. Experimental methods for characterization and quantification of near-crack tip damage are also being developed. This paper focuses on several new methodologies in these areas and their application to understanding damage processes in polycrystalline metals. On-going and potential applications are also discussed

Modeling and simulation in tribology across scales: An overview

This review summarizes recent advances in the area of tribology based on the outcome of a Lorentz Center workshop surveying various physical, chemical and mechanical phenomena across scales. Among the main themes discussed were those of rough surface representations, the breakdown of continuum theories at the nano- and micro-scales, as well as multiscale and multiphysics aspects for analytical and computational models relevant to applications spanning a variety of sectors, from automotive to biotribology and nanotechnology. Significant effort is still required to account for complementary nonlinear effects of plasticity, adhesion, friction, wear, lubrication and surface chemistry in tribological models. For each topic, we propose some research directions

Multiscale Modeling and Simulation: Incorporation of Mesoplasticity Between Atomistic and Continuum

In the framework of multiscale modeling, two modeling techniques at the meso/micro scale, namely, mesoplasticity and discrete dislocation are employed to study the mechanical behavior of single crystal materials under nanoindentation. A combined finite element method (FEM)/nanoindentation approach has been developed to determine the material behavior of single-crystal copper incorporating the mesoplastic constitutive model. Nanoindentation on a single-crystal copper was modeled using mesoplasticity with a user subroutine in ABAQUS/Explicit software. For a spherical nanoindentation, distribution of the out-of-plane displacements at three crystallographic orientations, namely, (100), (011), and (111) show pile-ups with a topographical pattern of four-fold, two-fold, and three-fold symmetry, respectively in both experiments and simulations. No sink-in was observed due to the work hardened condition of the specimens. Furthermore, the comparisons between the nanoindentation and simulation on load-displacement relations and the pile-up profiles were found to be reasonably good, lending further credibility on the capability of the current model. It is concluded that the numerical model with the parameters determined is capable of predicting the single-crystal copper behavior of three orientations under nanoindentation. A multiscale simulation algorithm that couples MD, DD, and GIMP was developed and used to simulate the indentation on Cu (111) plane with a wedge indenter. Dislocation nucleation and subsequent propagation of dislocations are observed for the indentation simulation.Mechanical & Aerospace Engineerin

Ultra-high precision machining of contact lens polymers

Contact lens manufacture requires a high level of accuracy and surface integrity in the range of a few nanometres. Amidst numerous optical manufacturing techniques, single-point diamond turning is widely employed in the making of contact lenses due to its capability of producing optical surfaces of complex shapes and nanometric accuracy. For process optimisation, it is ideal to assess the effects of various conditions and also establish their relationships with the surface finish. Presently, there is little information available on the performance of single point diamond turning when machining contact lens polymers. Therefore, the research work undertaken herewith is aimed at testing known facts in contact lens diamond turning and investigating the performance of ultra-high precision manufacturing of contact lens polymers. Experimental tests were conducted on Roflufocon E, which is a commercially available contact lens polymer and on Precitech Nanoform Ultra-grind 250 precision machining. Tests were performed at varying cutting feeds, speed and depth of cut. Initial experimental tests investigated the influence of process factors affecting surface finish in the UHPM of lenses. The acquired data were statistically analysed using Response Surface Method (RSM) to create a model of the process. Subsequently, a model which uses Runge-Kutta’s fourth order non-linear finite series scheme was developed and adapted to deduce the force occurring at the tool tip. These forces were also statistically analysed and modelled to also predict the effects process factors have on cutting force. Further experimental tests were aimed at establishing the presence of the triboelectric wear phenomena occurring during polymer machining and identifying the most influential process factors. Results indicate that feed rate is a significant factor in the generation of high optical surface quality. In addition, the depth of cut was identified as a significant factor in the generation of low surface roughness in lenses. The influence some of these process factors had was notably linked to triboelectric effects. This tribological effect was generated from the continuous rubbing action of magnetised chips on the cutting tool. This further stresses the presence of high static charging during cutting. Moderately humid cutting conditions presented an adequate means for static charge control and displayed improved surface finishes. In all experimental tests, the feed rate was identified as the most significant factor within the range of cutting parameters employed. Hence, the results validated the fact that feed rate had a high influence in polymer machining. The work also established the relationship on how surface roughness of an optical lens responded to monitoring signals and parameters such as force, feed, speed and depth of cut during machining and it generated models for prediction of surface finishes and appropriate selection of parameters. Furthermore, the study provides a molecular simulation analysis for validating observed conditions occurring at the nanometric scale in polymer machining. This is novel in molecular polymer modelling. The outcome of this research has contributed significantly to the body of knowledge and has provided basic information in the area of precision manufacturing of optical components of high surface integrity such as contact lenses. The application of the research findings presented here cuts across various fields such as medicine, semi-conductors, aerospace, defence, telecom, lasers, instrumentation and life sciences

Numerical Modelling and Simulation of Metal Processing

This book deals with metal processing and its numerical modelling and simulation. In total, 21 papers from different distinguished authors have been compiled in this area. Various processes are addressed, including solidification, TIG welding, additive manufacturing, hot and cold rolling, deep drawing, pipe deformation, and galvanizing. Material models are developed at different length scales from atomistic simulation to finite element analysis in order to describe the evolution and behavior of materials during thermal and thermomechanical treatment. Materials under consideration are carbon, Q&T, DP, and stainless steels; ductile iron; and aluminum, nickel-based, and titanium alloys. The developed models and simulations shall help to predict structure evolution, damage, and service behavior of advanced materials

Multiscale Modelling of Molecules and Continuum Mechanics Using Bridging Scale Method

his PhD dissertation is about developing a multiscale methodology for coupling two different time/length scales in order to improve properties of new space materials. Since the traditional continuum mechanics models cannot describe the influence of the nanostructured upon the mechanical properties of materials and full atomistic description is still computationally too expensive, millions of degrees of freedom are needed just for modeling few hundred cubic nanometers, this leads to a coupled system of equations of finite element (FE) in continuum and molecular dynamics (MD) in atomistic domain. Coupling efficiently and accurately two dissimilar domains presents challenges especially in handshaking area where the two domains interact and transfer information. The objective of this study is (i) develop a novel nodal position FE method that can couple with the MD easily, (ii) develop a proper methodology to couple the FE with MD for FE/MD multi-scale modeling and let the information transfer in a seamless manner between the two domains, and (iii) implement complicated cases to confirm accuracy and validity of the proposed model

Multiscale Simulation from Atomistic to Continuum -- Coupling Molecular Dynamics (MD) with Material Point Method (MPM)

Failure in single crystals and polycrystalline materials usually involve processes such as dislocation, cleavage, macrocrack initiation and growth as well as coalescence until final fracture. Multiscale modeling is necessary to understand the mechanical behavior of materials from atomistic to continuum scales. MPM has been used for continuum simulation. The use of material points at the continuum level provides a natural connection with the atoms in the lattice at the atomistic scale. A hierarchical mesh refinement technique in MPM is presented to scale down the continuum level to the atomistic level, so that material points at the fine level in MPM are allowed to directly couple with the atoms in the MD. A one-to-one correspondence of MD atoms and MPM points is used in the transition region, and non-local elastic theory is used to assure compatibility between MD and MPM regions, so that seamless coupling between MD and MPM can be accomplished. A single crystal silicon workmaterial under uniaxial tension is used in demonstrating the viability of the technique. A Tersoff-type, three-body potential was used in the MD simulations. Further, elastic plastic constitutive material model is integrated with three-dimensional MPM to aid simulation of nanocrystalline material behavior at continuum scale. A new multiscale simulation approach is introduced that couples atomistic scale simulations using MD with continuum scale simulations using MPM. The coupled MD/MPM simulations show that the silicon under nanometric tension experiences with increasing elongation in elasticity, dislocation generation and plasticity by slip, void formation and propagation, formation of amorphous structure, necking, and final rupture. Results are presented in terms of stress - strain relationships at several strain rates, as well as the rate dependence of uniaxial material properties. This new multiscale computational method has potential for use in cases where a detailed atomistic-level analysis is necessary in localized spatially separated regions whereas continuum mechanics is adequate in rest of the material.Mechanical & Aerospace Engineerin

An atomistic investigation on the nanometric cutting mechanism of hard, brittle materials

The demand for ultra precision machined devices and components is growing at a rapid pace in various areas such as the aerospace, energy, optical, electronics and bio-medical industries. Because of their outstanding engineering properties such as high refractive index, wide energy bandgap and low mass density, there is a continuing requirement for developments in manufacturing methods for hard, brittle materials. Accordingly, an assessment of the nanometric cutting of the optical materials silicon and silicon carbide (SiC), which are ostensibly hard and brittle, has been undertaken. Using an approach of parallel molecular dynamics simulations with a three-body potential energy function combined with experimental characterization, this thesis provides a quantitative understanding of the ductile-regime machining of silicon and SiC (polytypes: 3C, 4H and 6H SiC), and the mechanism by which a diamond tool wears during the process. The distinctive MD algorithm developed in this work provides a comprehensive analysis of thermal effects, high pressure phase transformation, tool wear (both chemical and abrasive), influence of crystal anisotropy, cutting forces and machining stresses (hydrostatic and von Mises), hitherto not done so far. The calculated stress state in the cutting zone during nanometric cutting of single crystal silicon indicated Herzfeld–Mott transition (metallization) due to high pressure phase transformation (HPPT) of silicon under the influence of deviatoric stress conditions. Consequently, the transformation of pristine silicon to β-silicon (Si-II) was found to be the likely reason for the observed ductility of bulk silicon during its nanoscale cutting. Tribochemical formation of silicon carbide through a solid state single phase reaction between the diamond tool and silicon workpiece in tandem with sp3-sp2 disorder of carbon atoms from the diamond tool up to a cutting temperature of 959 K has been suggested as the most likely mechanism through which a diamond cutting tool wears while cutting silicon. The recently developed dislocation extraction algorithm (DXA) was employed to detect the nucleation of dislocations in the MD simulations of varying cutting orientation and cutting direction. Interestingly, despite of being a compound of silicon and carbon, silicon carbide (SiC) exhibited characteristics more like diamond, e.g. both SiC iii workpiece and diamond cutting tool were found to undergo sp3-sp2 transition during the nanometric cutting of single crystal SiC. Also, cleavage was found to be the dominant mechanism of material removal on the (111) crystal orientation. Based on the overall analysis, it was found that 3C-SiC offers ease of deformation on either (111) , (110) or (100) setups. The simulated orthogonal components of thrust force in 3C-SiC showed a variation of up to 45% while the resultant cutting forces showed a variation of 37% suggesting that 3C-SiC is anisotropic in its ease of deformation. The simulation results for three major polytypes of SiC and for silicon indicated that 4H-SiC would produce the best sub-surface integrity followed by 3C-SiC, silicon and 6H-SiC. While, silicon and SiC were found to undergo HPPT which governs the ductility in these hard, brittle materials, corresponding evidence of HPPT during the SPDT of polycrystalline reaction bonded SiC (RB-SiC) was not observed. It was found that, since the grain orientation changes from one crystal to another in polycrystalline SiC, the cutting tool experiences work material with different crystallographic orientations and directions of cutting. Thus, some of the grain boundaries cause the individual grains to slide along the easy cleavage direction. Consequently, the cutting chips in RB-SiC are not deformed by plastic mechanisms alone, but rather a combination of phase transformation at the grain boundaries and cleavage of the grains both proceed in tandem. Also, the specific-cutting energy required to machine polycrystalline SiC was found to be lower than that required to machine single crystal SiC. Correspondingly, a relatively inferior machined surface finish is expected with a polycrystalline SiC. Based on the simulation model developed, a novel method has been proposed for the quantitative assessment of tool wear from the MD simulations. This model can be utilized for the comparison of tool wear for various simulation studies concerning graphitization of diamond tools. Finally, based on the theoretical simulation results, a novel method of machining is proposed to suppress tool wear and to obtain a better quality of the machined surface during machining of difficult-to-machine materials