Multiscale modeling of strain-hardening cementitious composites

This research involves the multiscale characterization of strain-hardening cementitious composites under tensile loading. The sensitivity of cracking behavior to fiber dispersion is studied using a special form of lattice model, in which each fiber is explicitly represented. It is shown that the nonlocal modeling of fiber bridging forces is essential for obtaining realistic patterns of crack development and strain-hardening behavior. Crack count and crack size are simulated for progressively larger levels of tensile strain. The influence of fiber dispersion is clearly evident: regions with significantly fewer fibers act as defects, reducing strength and strain capacity of the material.     

Multiscale modeling of crack initiation and propagation at the nanoscale

Fracture occurs on multiple interacting length scales; atoms separate on the atomic scale while plasticity develops on the microscale. A dynamic multiscale approach (CADD: coupled atomistics and discrete dislocations) is employed to investigate an edge-cracked specimen of single-crystal nickel, Ni, (brittle failure) and aluminum, Al, (ductile failure) subjected to mode-I loading. The dynamic model couples continuum finite elements to a fully atomistic region, with key advantages such as the ability to accommodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. An ad hoc computational technique is also applied to dissipate localized waves formed during crack advance in the atomistic zone, whereby an embedded damping zone at the atomistic/continuum interface effectively eliminates the spurious reflection of high-frequency phonons, while allowing low-frequency phonons to pass into the continuum region.The simulations accurately capture the essential physics of the crack propagation in a Ni specimen at different temperatures, including the formation of nano-voids and the sudden acceleration of the crack tip to a velocity close to the material Rayleigh wave speed. The nanoscale brittle fracture happens through the crack growth in the form of nano-void nucleation, growth and coalescence ahead of the crack tip, and as such resembles fracture at the microscale. When the crack tip behaves in a ductile manner, the crack does not advance rapidly after the pre-opening process but is blunted by dislocation generation from its tip. The effect of temperature on crack speed is found to be perceptible in both ductile and brittle specimens.     

Multiscale cohesive failure modeling of heterogeneous adhesives

A novel multiscale cohesive approach that enables prediction of the macroscopic properties of heterogeneous thin layers is presented. The proposed multiscale model relies on the Hill's energy equivalence lemma, implemented in the computational homogenization scheme, to couple the micro- and macro-scales and allows to relate the homogenized cohesive law used to model the failure of the adhesive layer at the macro-scale to the complex damage evolution taking place at the micro-scale. A simple isotropic damage model is used to describe the failure processes at the micro-scale. We establish the upper and lower bounds on the multiscale model and solve several examples to demonstrate the ability of the method to extract physically based macroscopic properties.     

Multiscale modeling of irradiated polycrystalline FCC metals

We propose a set of models for the post-irradiation deformation response of polycrystalline FCC metals. First, a defect- and dislocation-density based evolution model is developed to capture the features of irradiation-induced hardening as well as intra-granular softening. The proposed hardening model is incorporated within a rate-independent single crystal plasticity model. The result is a non-homogeneous deformation model that accounts for defect absorption on the active slip planes during plastic loading. The macroscopic non-linear constitutive response of the polycrystalline aggregate of the single crystal grains is then obtained using a micro–macro transition scheme, which is realized within a Jacobian-free multiscale method (JFMM). The Jacobian-free approach circumvents explicit computation of the tangent matrix at the macroscale by using a Newton–Krylov process. This has a major advantage in terms of storage requirements and computational cost over existing approaches based on homogenized material coefficients in which explicit Jacobian computation is required at every Newton step. The mechanical response of neutron-irradiated single and polycrystalline OFHC copper is studied and it is shown to capture experimentally observed grain-level phenomena.     

Multiscale micromechanical modeling of the constitutive response of carbon nanotube-reinforced structural adhesives

Appropriate formulations are developed to allow for the atomistic-based continuum modeling of nano-reinforced structural adhesives on the basis of a nanoscale representative volume element that accounts for the nonlinear behavior of its constituents; namely, the reinforcing carbon nanotube, the surrounding adhesive and their interface. The newly developed representative volume element is then used with analytical and computational micromechanical modeling techniques to investigate the homogeneous dispersion of the reinforcing element into the adhesive upon both the linear and nonlinear properties. Unlike our earlier work where the focus was on developing linear micromechanical models for the effective elastic properties of nanocomposites, the present approach extends these models by describing the development of a nonlinear hybrid Monte Carlo Finite Element model that allows for the prediction of the full constitutive response of the bulk composite under large deformations. The results indicate a substantial improvement in both the Young’s modulus and tensile strength of the nano-reinforced adhesives for the range of CNT concentrations considered.     

Multiscale modeling of fracture of MgO: Sensitivity of interatomic potentials

Three different interatomic potentials, namely, B-G I Model, B-G II Model and L-C Model, are used in multiscale modeling and simulation of a center-cracked specimen made of magnesia subjected to monotonically increasing loading. The specimen is decomposed into a far field, a near field and a crack-tip region. The analytical solution in the far field from linear elastic fracture mechanics (LEFM) is utilized. The solution of the near field is based on a multiscale field theory. In the crack-tip region, molecular dynamics (MD) simulation is employed. These methodologies are integrated to simulate mixed mode fracture of magnesia (MgO). Three different interatomic potentials are examined and the interatomic potential and interatomic force between Mg-Mg, Mg-O and O-O are shown. The numerical results of crack propagation demonstrate that (1) crack closure is witnessed in B-G I Model but not in B-G II Model and L-C Model, (2) B-G II Model and L-C Model diverge in the early stage. The cause of instability and the remedy are also discussed.     

Multiscale modeling of the plasticity in an aluminum single crystal

This paper describes a numerical, hierarchical multiscale modeling methodology involving two distinct bridges over three different length scales that predicts the work hardening of face centered cubic crystals in the absence of physical experiments. This methodology builds a clear bridging approach connecting nano-, micro- and meso-scales. In this methodology, molecular dynamics simulations (nanoscale) are performed to generate mobilities for dislocations. A discrete dislocations numerical tool (microscale) then uses the mobility data obtained from the molecular dynamics simulations to determine the work hardening. The second bridge occurs as the material parameters in a slip system hardening law employed in crystal plasticity models (mesoscale) are determined by the dislocation dynamics simulation results. The material parameters are computed using a correlation procedure based on both the functional form of the hardening law and the internal elastic stress/plastic shear strain fields computed from discrete dislocations. This multiscale bridging methodology was validated by using a crystal plasticity model to predict the mechanical response of an aluminum single crystal deformed under uniaxial compressive loading along the [4 2 1] direction. The computed strain-stress response agrees well with the experimental data.     

Multiscale dislocation dynamics simulations of shock compression in copper single crystal

Ultra short pulse shock wave propagation, plastic deformation and evolution of dislocations in copper single crystals with (0 0 1), (0 1 1) and (1 1 1) orientations are investigated using multiscale dislocation dynamics plasticity analyses. The effects of peak pressure, pulse duration, crystal anisotropy and the nonlinear elastic properties on the interaction between shock wave and dislocations are investigated. The results of our calculations show that the dislocation density has a power law dependence on pressure with a power of 1.70 and that the dislocation density is proportional to pulse duration and sensitive to crystal orientation. These results are in very good agreement with the analytical predications of Meyers et al. [Meyers, M.A., Gregori, F., Kad, B.K., Schneider, M.S., Kalantar, D.H., Remington, B.A., Ravichandran G., Boehly, T., Wark, J., 2003. Laser-induced shock compression of monocrystalline copper: characterization and analysis. Acta Materialia 51, 1211–1228] and the experimental results of Murr [Murr, L.E., 1981. Residual microstructure-mechanical property relationships in shock loaded metals and alloys. In: Meyers, M.A., Murr, L.E. (Eds.), Shock Waves and High Strain Rate Phenomena in Metals. Plenum, New York, pp. 607–673]. It is shown also that incorporating the effect of crystal anisotropy in the elastic properties results in orientation dependent wave speed and peak pressure. The relaxed configurations of dislocation microstructures show the formation of microbands coincident with the slip planes.     

Phase field modeling of fracture in anisotropic brittle solids

A phase field model of fracture that accounts for anisotropic material behavior at small and large deformations is outlined within this work. Most existing fracture phase field models assume crack evolution within isotropic solids, which is not a meaningful assumption for many natural as well as engineered materials that exhibit orientation-dependent behavior. The incorporation of anisotropy into fracture phase field models is for example necessary to properly describe the typical sawtooth crack patterns in strongly anisotropic materials. In the present contribution, anisotropy is incorporated in fracture phase field models in several ways: (i) Within a pure geometrical approach, the crack surface density function is adopted by a rigorous application of the theory of tensor invariants leading to the definition of structural tensors of second and fourth order. In this work we employ structural tensors to describe transverse isotropy, orthotropy and cubic anisotropy. Latter makes the incorporation of second gradients of the crack phase field necessary, which is treated within the finite element context by a nonconforming Morley triangle. Practically, such a geometric approach manifests itself in the definition of anisotropic effective fracture length scales. (ii) By use of structural tensors, energetic and stress-like failure criteria are modified to account for inherent anisotropies. These failure criteria influence the crack driving force, which enters the crack phase field evolution equation and allows to set up a modular structure. We demonstrate the performance of the proposed anisotropic fracture phase field model by means of representative numerical examples at small and large deformations.     

Multiscale coupling of molecular dynamics and peridynamics

We propose a multiscale computational model to couple molecular dynamics and peridynamics. The multiscale coupling model is based on a previously developed multiscale micromorphic molecular dynamics (MMMD) theory, which has three dynamics equations at three different scales, namely, microscale, mesoscale, and macroscale. In the proposed multiscale coupling approach, we divide the simulation domain into atomistic region and macroscale region. Molecular dynamics is used to simulate atom motions in atomistic region, and peridynamics is used to simulate macroscale material point motions in macroscale region, and both methods are nonlocal particle methods. A transition zone is introduced as a messenger to pass the information between the two regions or scales. We employ the “supercell” developed in the MMMD theory as the transition element, which is named as the adaptive multiscale element due to its ability of passing information from different scales, because the adaptive multiscale element can realize both top-down and bottom-up communications. We introduce the Cauchy–Born rule based stress evaluation into state-based peridynamics formulation to formulate atomistic-enriched constitutive relations. To mitigate the issue of wave reflection on the interface, a filter is constructed by switching on and off the MMMD dynamic equations at different scales. Benchmark tests of one-dimensional (1-D) and two-dimensional (2-D) wave propagations from atomistic region to macro region are presented. The mechanical wave can transit through the interface smoothly without spurious wave deflections, and the filtering process is proven to be efficient.     

Multiscale material modeling and its application to a dynamic crack propagation problem

Here we present a multiscale field theory for modeling and simulation of multi-grain material system which consists of several different kinds of single crystals and a large number of different kinds of discrete atoms. The theoretical construction of the multiscale field theory is briefly introduced. The interatomic forces are used to formulate the governing equations for the system. A compact tension specimen made of magnesium oxide is modeled by discrete atoms in front of the crack tip and finite elements in the far field. Results showing crack propagation through the atomic region are presented.     

Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics

A computational method (CADD) is presented whereby a continuum region containing dislocation defects is coupled to a fully atomistic region. The model is related to previous hybrid models in which continuum finite elements are coupled to a fully atomistic region, with two key advantages: the ability to accomodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. The resulting CADD model allows for the study of 2d problems involving large numbers of defects where the system size is too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture are used to validate and demonstrate the capabilities of the model.     

Multiscale simulation of material removal processes at the nanoscale

A dynamic multiscale simulation method has been used to study the nanoscale material removal processes for single crystals. The model simultaneously captures the atomistic mechanisms during material removal from the free surface and the long-range mobility of dislocations and their interactions without the computational cost of full atomistic simulations. The method also permits the simulation of system sizes that are approaching experimentally accessibly systems, albeit in 2D. Simulations are performed on single crystal aluminum to study the atomistic details of material removal, chip formation, surface evolution, and generation and propagation of dislocations for a wide range of tool speeds (20-800 m/s) at room temperature. The results from these simulations demonstrate the power of the developed method in capturing both long-range dislocation plasticity and short-range atomistic phenomena during tool advance. In addition, we have investigated the effect of the scratching depth during the material removal process. Fluctuations of scratching tangential force are related to dislocation generation events during the material removal process. A transition from dislocation generation and glides at lower tool speeds to localized amorphization at high tool speeds is found to give rise to an optimal tool speed for low cutting forces.     

Multiscale dislocation dynamics analyses of laser shock peening in silicon single crystals

Although laser shock peening (LSP) has been applied in metals for property enhancement for a long time, its application on brittle materials has not been investigated so far. The present work is the first computational attempt to show that strong dislocation activity can be generated in silicon crystal by a modified LSP process. Multiscale dislocation dynamics plasticity (MDDP) simulations are conducted to predict the dislocation structure and stress/strain distribution in silicon crystal during LSP. In the modified LSP process, dislocation mobility of silicon and shock pressure is sufficiently high to generate and transport dislocation. The relationships between dislocation activities, the laser processing conditions and ablative coating material are systematically investigated. It is found that dislocation density, dislocation multiplication rate, and dislocation microstructure strongly depend on LSP processing conditions. This LSP process can also be applied in other brittle materials.     

Molecular dynamics study of the mechanics of metal nanowires at finite temperature

Three-dimensional molecular dynamics simulations for mechanical properties of copper nanowires at finite temperatures were conducted with the Embedded-atom method (EAM). The stable free-relaxation state was simulated for a rectangular cross-section copper nanowire. The stress–strain curve under extension loading, elastic modulus, yielding strength and plastic deformation were studied. The results demonstrate that the strain-rate scale for nanowire is different from that for the bulk, and an explanation is presented. The dislocation movements corresponding to the plastic deformation are clearly depicted through transient atomic images. The necking and break-up phenomena are observed. This study can give more fundamental understanding of nanoscale machines from atomistic motions and contribute to the design, manufacture and manipulation of nano-devices.     

高温下混凝土的本构模拟及破坏分析

针对已建立的高温下混凝土中化学-热-水力-力学耦合过程分析的分级数学模型,发展了混凝土的化学-热-水力-力学(CTHM)耦合本构模型。在已有的Willam-Warnke弹塑性屈服准则基础上发展了考虑脱水和脱盐引起的材料损伤及化学塑性软化、塑性应变硬化/软化和吸力硬化的广义Willam-Warnke本构模型,模拟高温下混凝土的材料非线性行为。为保证全局守恒方程的Newton迭代过程的二阶收敛率,导出了非线性化学-热-水力-力学(CTHM)耦合本构模型的一致性切线模量矩阵。数值结果显示了本文所发展的化学-热-水力-力学(CTHM)耦合本构模型在模拟高温下混凝土中复杂破坏过程的能力和有效性。     

Transformations for Temperature Flux in Multiscale Models of the Tropics

How much of the observed planetary-scale heating in the tropics is due to eddy flux convergence? A mathematical framework to address this important practical issue is developed here. We describe a pair of velocity transformations that remove components of the upscale temperature flux in the multiscale intraseasonal, planetary, equatorial synoptic-scale dynamics (IPESD) framework derived by Majda and Klein [J. Atmos. Sci. 60: 393–408, (2003)]. Using examples from the models of the Madden-Julian Oscillation of Biello and Majda [Proc. Natl. Acad. Sci. 101: 4736–4741, (2004); J. Atmos. Sci. 62: 1694–1721, (2005); Dyn. Oceans Atmos., in press] we demonstrate that the transformation for the meridional temperature flux convergence is possible with any restrictions on the heating profile, we show under which conditions the transformation for the vertical temperature flux convergence exists and, further, that the meridional transformation leads to a reinterpretation of lower troposphere Ekman dissipation as active heating plus zonal momentum drag. The meridional temperature flux transformation and induced meridional circulation is a new, tropical wave example of the transformed Eulerian mean theory in the case of strong vertical stratification of potential temperature. The asymptotic ordering of the flows means that the removal of the meridional temperature flux convergence has implications for how planetary-scale heating rates are inferred from velocity convergence measurements.