SPPARKS is an open-source parallel simulation code for developing and running various kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study the properties of solid-state materials as well as model their dynamic evolution during processing. The modular nature of the code allows new models and diagnostic computations to be added without modification to its core functionality, including its parallel algorithms. A variety of models for microstructural evolution (grain growth), solid-state diffusion, thin film deposition, and additive manufacturing (AM) processes are included in the code. SPPARKS can also be used to implement grid-based algorithms such as phase field or cellular automata models, to run either in tandem with a Monte Carlo method or independently. For very large systems such as AM applications, the Stitch I/O library is included, which enables only a small portion of a huge system to be resident in memory. In this paper we describe SPPARKS and its parallel algorithms and performance, explain how new Monte Carlo models can be added, and highlight a variety of applications which have been developed within the code.
This report documents details of the microstructure and mechanical properties of -tin (Sn), that is used in the Tri-lab (Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), Sandia National Laboratories (SNL)) collaboration project on Multi-phase Tin Strength. We report microstructural features detailing the crystallographic texture and grain morphology of as-received -tin from electron back scatter diffraction (EBSD). Temperature and strain rate dependent mechanical behavior was investigated by multiple compression tests at temperatures of 200K to 400K and strain rates of 0.0001 /s to 100 /s. Tri-lab tin showed significant temperature and strain rate dependent strength with no significant plastic anisotropy. A sample to sample material variation was observed from duplicate compression tests and texture measurements. Compression data was used to calibrate model parameters for temperature and rate dependent strength models, Johnson-Cook (JC), Zerilli-Armstrong (ZA) and Preston-Tonks-Wallace (PTW) strength models.
Crystal plasticity-finite element method (CP-FEM) is now widely used to understand the mechanical response of polycrystalline materials. However, quantitative mesh convergence tests and verification of the necessary size of polycrystalline representative volume elements (RVE) are often overlooked in CP-FEM simulations. Mesh convergence studies in CP-FEM models are more challenging compared to conventional finite element analysis (FEA) as they are not only computationally expensive but also require explicit discretization of individual grains using many finite elements. Resolving each grains within a polycrystalline domain complicates mesh convergence study since mesh convergence is strongly affected by the initial crystal orientations of grains and local loading conditions. In this work, large-scale CP-FEM simulations of single crystals and polycrystals are conducted to study mesh sensitivity in CP-FEM models. Various factors that may affect the mesh convergence in CP-FEM simulations, such as initial textures, hardening models and boundary conditions are investigated. In addition, the total number of grains required to obtain adequate RVE is investigated. This work provides a list of guidelines for mesh convergence and RVE generation in CP-FEM modeling.
A parallel, adaptive overlay grid procedure is proposed for use in generating all-hex meshes for stochastic (SVE) and representative (RVE) volume elements in computational materials modeling. The mesh generation process is outlined including several new advancements such as data filtering to improve mesh quality from voxelated and 3D image sources, improvements to the primal contouring method for constructing material interfaces and pillowing to improve mesh quality at boundaries. We show specific examples in crystal plasticity and syntactic foam modeling that have benefitted from the proposed mesh generation procedure and illustrate results of the procedure with several practical mesh examples.
Crystal plasticity-finite element method (CP-FEM) is now widely used to understand the mechanical response of polycrystalline materials. However, quantitative mesh convergence tests and verification of the necessary size of polycrystalline representative volume elements (RVE) are often overlooked in CP-FEM simulations. Mesh convergence studies in CP-FEM models are more challenging compared to conventional finite element analysis (FEA) as they are not only computationally expensive but also require explicit discretization of individual grains using many finite elements. Resolving each grains within a polycrystalline domain complicates mesh convergence study since mesh convergence is strongly affected by the initial crystal orientations of grains and local loading conditions. In this work, large-scale CP-FEM simulations of single crystals and polycrystals are conducted to study mesh sensitivity in CP-FEM models. Various factors that may affect the mesh convergence in CP-FEM simulations, such as initial textures, hardening models and boundary conditions are investigated. In addition, the total number of grains required to obtain adequate RVE is investigated. Furthermore, this work provides a list of guidelines for mesh convergence and RVE generation in CP-FEM modeling.
When a material that contains precipitates is deformed, the precipitates and the matrix may strain plastically by different amounts causing stresses to build up at the precipitate-matrix interfaces. If premature failure is to be avoided, it is therefore essential to reduce the difference in the plastic strain between the two phases. Here, we conduct nanoscale digital image correlation to measure a new variable that quantifies this plastic strain difference and show how its value can be used to estimate the associated interfacial stresses, which are found to be approximately three times greater in an Fe-Ni2AlTi steel than in the more ductile Ni-based superalloy CMSX-4®. It is then demonstrated that decreasing these stresses significantly improves the ability of the Fe-Ni2AlTi microstructure to deform under tensile loads without loss in strength.
Deformation mechanisms in bcc metals, especially in dynamic regimes, show unusual complexity, which complicates their use in high-reliability applications. Here, we employ novel, high-velocity cylinder impact experiments to explore plastic anisotropy in single crystal specimens under high-rate loading. The bcc tantalum single crystals exhibit unusually high deformation localization and strong plastic anisotropy when compared to polycrystalline samples. Several impact orientations - [100], [110], [111] and [149] -Are characterized over a range of impact velocities to examine orientation-dependent mechanical behavior versus strain rate. Moreover, the anisotropy and localized plastic strain seen in the recovered cylinders exhibit strong axial symmetries which differed according to lattice orientation. Two-, three-, and four-fold symmetries are observed. We propose a simple crystallographic argument, based on the Schmid law, to understand the observed symmetries. These tests are the first to explore the role of single-crystal orientation in Taylor impact tests and they clearly demonstrate the importance of crystallography in high strain rate and temperature deformation regimes. These results provide critical data to allow dramatically improved high-rate crystal plasticity models and will spur renewed interest in the role of crystallography to deformation in dynamics regimes.
Mattsson, Thomas M.; Flicker, Dawn G.; Laros, James H.; Battaile, Corbett C.; Brown, Justin L.; Lane, James M.; Lim, Hojun L.; Arsenlis, Thomas A.; Barton, Nathan R.; Park, Hye-Sook; Swift, Damian C.; Prisbrey, Shon T.; Austin, Ryan; Mcnabb, Dennis P.; Remington, Bruce A.; Prime, Michael B.; III Gray, George T.; Bronkhorst, Curt A.; Shen, Shuh-Rong; Luscher, D.J.; Scharff, Robert J.; Fensin, Sayu J.; Schraad, Mark W.; Dattelbaum, Dana M.; Brown, Staci L.
Ductile rupture in metals is generally a multi-step process of void nucleation, growth, and coalescence. Particle decohesion and particle fracture are generally invoked as the primary microstructural mechanisms for room-temperature void nucleation. However, because high-purity materials also fail by void nucleation and coalescence, other microstructural features must also act as sites for void nucleation. Early studies of void initiation in high-purity materials, which included post-mortem fracture surface characterization using scanning electron microscopy (SEM) and high-voltage electron microscopy (HVEM) and in-situ HVEM observations of fracture, established the presence of dislocation cell walls as void initiation sites in high-purity materials. Direct experimental evidence for this contention was obtained during in-situ HVEM tensile tests of Be single crystals. Voids between 0.2 and 1 μm long appeared suddenly along dislocation cell walls during tensile straining. However, subsequent attempts to replicate these results in other materials, particularly α -Fe single crystals, were unsuccessful because of the small size of the dislocation cells, and these remain the only published in-situ HVEM observations of void nucleation at dislocation cell walls in the absence of a growing macrocrack. Despite this challenge, other approaches to studying void nucleation in high-purity metals also indicate that dislocation cell walls are nucleation sites for voids.
Traditional singularity-based fracture mechanics theories rely on their ability to infer the crack tip driving force (local field) by surveying macroscopic physical magnitudes far from the crack tip (far field). This key capability allows engineers to employ nominal forces or displacements to estimate the potential for stable or unstable crack growth. In the case of heterogeneous or anisotropic materials, traditional fracture approaches are not fully theoretically sound and applications rely on extrapolating methodologies with ad-hoc corrections. This Express Laboratory Directed Research and Development (ELDRD) program employed mesoscale-sensitive finite element simulations to assess the impact of grain size and texture on the crack tip behavior. A dislocation-based crystal plasticity model conveys grain size effects by computing the constraint on dislocation cell structures. We assessed the effects of microstructural variability on multiple displacement-based measurements of the fracture driving forces for crack opening (Mode I) and sliding (Mode II). We also consider multiple microstructural realizations of single phase metals undergoing ductile failure. The results show that grain size and texture affect the applied fracture driving force and can induce a significant Mode II deformation under force and displacement control, which is completely neglected in homogeneous models. A large variability in driving forces upon identical far field applied conditions is attributed to a buffering effects of the microstructure. Furthermore, crack mouth opening displacement is almost insensitive to microstructure, which suggests that experimental measurements using such a magnitude (e.g., plastic hinge model) may underestimate local crack tip driving force variability.
In this work, we develop a tantalum strength model that incorporates effects of temperature, strain rate and pressure. Dislocation kink-pair theory is used to incorporate temperature and strain rate effects while the pressure dependent yield is obtained through the pressure dependent shear modulus. Material constants used in the model are parameterized from tantalum single crystal tests and polycrystalline ramp compression experiments. It is shown that the proposed strength model agrees well with the temperature and strain rate dependent yield obtained from polycrystalline tantalum experiments. Furthermore, the model accurately reproduces the pressure dependent yield stresses up to 250 GPa. The proposed strength model is then used to conduct simulations of a Taylor cylinder impact test and validated with experiments. This approach provides a physically-based multi-scale strength model that is able to predict the plastic deformation of polycrystalline tantalum through a wide range of temperature, strain and pressure regimes.
In this work, a crystal plasticity-finite element (CP-FE) model is used to investigate the effects of microstructural variability at a notch tip in tantalum single crystals and polycrystals. It is shown that at the macroscopic scale, the mechanical response of single crystals is sensitive to the crystallographic orientation while the response of polycrystals shows relatively small susceptibility to it. However, at the microscopic scale, the local stress and strain fields in the vicinity of the crack tip are completely determined by the local crystallographic orientation at the crack tip for both single and polycrystalline specimens with similar mechanical field distributions. Variability in the local metrics used (maximum von Mises stress and equivalent plastic strain at 3% deformation) for 100 different realizations of polycrystals fluctuates by up to a factor of 2-7 depending on the local crystallographic texture. Comparison with experimental data shows that the CP model captures variability in stress-strain response of polycrystals that can be attributed to the grain-scale microstructural variability. This work provides a convenient approach to investigate fluctuations in the mechanical behavior of polycrystalline materials induced by grain morphology and crystallographic orientations.
Two fundamental approximations in macroscale solid-mechanics modeling are (1) the assumption of scale separation in homogenization theory and (2) the use of a macroscopic plasticity material model that represents, in a mean sense, the multitude of inelastic processes occurring at the microscale. With the goal of quantifying the errors induced by these approximations on engineering quantities of interest, we perform a set of direct numerical simulations (DNS) in which polycrystalline microstructures are embedded throughout a macroscale structure. The largest simulations model over 50,000 grains. The microstructure is idealized using a randomly close-packed Voronoi tessellation in which each polyhedral Voronoi cell represents a grain. An face centered cubic crystal-plasticity model is used to model the mechanical response of each grain. The overall grain structure is equiaxed, and each grain is randomly oriented with no overall texture. The detailed results from the DNS simulations are compared to results obtained from conventional macroscale simulations that use homogeneous isotropic plasticity models. The macroscale plasticity models are calibrated using a representative volume element of the idealized microstructure. Ultimately, we envision that DNS modeling will be used to gain new insights into the mechanics of material deformation and failure.
The mechanical properties of materials systems are highly influenced by various features at the microstructural level. The ability to capture these heterogeneities and incorporate them into continuum-scale frameworks of the deformation behavior is considered a key step in the development of complex non-local models of failure. In this study, we present a modeling framework that incorporates physically-based realizations of polycrystalline aggregates from a phase field (PF) model into a crystal plasticity finite element (CP-FE) framework. Simulated annealing via the PF model yields ensembles of materials microstructures with various grain sizes and shapes. With the aid of a novel FE meshing technique, FE discretizations of these microstructures are generated, where several key features, such as conformity to interfaces, and triple junction angles, are preserved. The discretizations are then used in the CP-FE framework to simulate the mechanical response of polycrystalline α-iron. It is shown that the conformal discretization across interfaces reduces artificial stress localization commonly observed in non-conformal FE discretizations. The work presented herein is a first step towards incorporating physically-based microstructures in lieu of the overly simplified representations that are commonly used. In broader terms, the proposed framework provides future avenues to explore bridging models of materials processes, e.g. additive manufacturing and microstructure evolution of multi-phase multi-component systems, into continuum-scale frameworks of the mechanical properties.
The formation of He bubbles in erbium tritides is a significant process in the aging of these materials. Due to the long-standing uncertainty about the initial nucleation process of these bubbles, there is interest in mechanisms that can lead to the localization of He in erbium hydrides. Previous work has been unable to identify nucleation sites in homogeneous erbium hydride. This work builds on the experimental observation that erbium hydrides have nano- scale erbium oxide precipitates due to the high thermodynamic stability of erbium oxide and the ubiquitous presence of oxygen during materials processing. Fundamental DFT calculations indicate that the He is energetically favored in the oxide relative to the bulk hydride. Activation energies for the motion of He in the oxide and at the oxide-hydride interface indicate that trapping is kinetically feasible. A simple kinetic Monte Carlo model is developed that demonstrates the degree of trapping of He as a function of temperature and oxide fraction.