Corbett Chandler. Battaile

Slip planes in bcc transition metals

Abstract Slip in face centred cubic (fcc) metals is well documented to occur on {111} planes in 〈110〉 directions. In body centred cubic (bcc) metals, the slip direction is also well established to be 〈111〉, but it is much less clear as to the slip planes on which dislocations move. Since plasticity in metals is governed by the collective motion and interaction of dislocations, the nature of the relevant slip planes is of critical importance in understanding and modelling plasticity in bcc metals. This review attempts to address two fundamental questions regarding the slip planes in bcc metals. First, on what planes can slip, and thus crystallographic rotation, be observed to occur, i.e. what are the effective slip planes? Second, on what planes do kinks form along the dislocation lines, i.e. what are the fundamental slip planes? We review the available literature on direct and indirect characterisation of slip planes from experiments, and simulations using atomistic models. Given the technological importance of bcc transition metals, this review focuses specifically on those materials.

Application of generalized non-Schmid yield law to low-temperature plasticity in bcc transition metals

In this work, a generalized yield criterion that captures non-Schmid effects is proposed and implemented into a finite element crystal plasticity model to simulate plastic deformation of single and polycrystals. The parameters required for the constitutive formulation were calibrated to deformation experiments on single crystals. This model is used to investigate the effects of non-Schmid effects on the predictions of the stress–strain response and texture evolution in body-centered-cubic (bcc) metals. The non-Schmid contributions are required to accurately predict the stress–strain response of single crystals, and the concomitant non-associativity of the flow also increases the tendency of localization in polycrystal deformations.

Crossing the Mesoscale No-Man's Land via Parallel Kinetic Monte Carlo

The kinetic Monte Carlo method and its variants are powerful tools for modeling materials at the mesoscale, meaning at length and time scales in between the atomic and continuum. We have completed a 3 year LDRD project with the goal of developing a parallel kinetic Monte Carlo capability and applying it to materials modeling problems of interest to Sandia. In this report we give an overview of the methods and algorithms developed, and describe our new open-source code called SPPARKS, for Stochastic Parallel PARticle Kinetic Simulator. We also highlight the development of several Monte Carlo models in SPPARKS for specific materials modeling applications, including grain growth, bubble formation, diffusion in nanoporous materials, defect formation in erbium hydrides, and surface growth and evolution.

The integrated multiscale modeling of diamond chemical vapor deposition

The fundamental mechanisms of diamond growth occur on the atomic scale; however, the geometry of the deposition reactor and the other operating parameters directly affect the chemical composition of the gas and the temperature at the growth surface. The properties are, in turn, controlled by both atomic- and microstructural-scale features. By developing diamond-growth models at each length scale and coupling the output of one model into the next, a comprehensive simulation scheme for diamond deposition is realized. This approach provides the missing link between chemical vapor deposition reactor design/operating conditions and the material structure/properties.

Physically-based strength model of tantalum incorporating effects of temperature, strain rate and pressure

In this work, we develop a tantalum strength model that incorporates e ects of temperature, strain rate and pressure. Dislocation kink-pair theory is used to incorporate temperature and strain rate e ects 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.

Crystal plasticity simulations of microstructure-induced uncertainty in strain concentration near voids in brass

The uncertainty in mechanical response near a cylindrical hole in polycrystalline alpha brass was simulated as a function of variations in the crystallographic orientations of the grains near the hole. A total of 4 hole sizes were examined, including the case of a microstructure without a hole, and 45 simulations were performed for each case (yielding 180 simulations total) to acquire statistical data. For a hole larger than the grain size, the deformation resembles the homogenous solution but with perturbations due to the local microstructural environment. For a hole approximately equal to or smaller than the grain size, the deformation deviates substantially from the continuum behaviour, and depends strongly on the local microstructural environment surrounding the hole. Each population of simulations was analysed statistically to determine the effect of micro structural variability on strain localization near each of the four defect sizes. The coefficient of variation in the maximum plastic strain around microstructure-scale holes is about 37%, and the largest values of plastic strain are about twice those in the absence of microstructure. These results have significant implications for analyses of the margin of failure due to defects of this class (e.g. voids or small bolt holes).

Coupling 3D Quantitative Interrogation of Weld Microstructure with 3D Models of Mechanical Response

Porosity resulting from linear autogenous laser-welds of 304L stainless steel are non-destructively examined and digitally reproduced by means of micro-computed tomography. These digitized microstructures are then imported into a finite element framework in which the pores are surrounded by an idealized, homogenized geometry, and exposed to a plastic strain-inducing failure load. Variations in equivalent plastic strain, strain at peak load and load-to-failure were all found to bear some correlation with the digitized microstructure’s local and global porosity content in simulation. Furthermore, experimental results show agreements in deformation trends predicted by simulation but reveal simulations underestimate both peak load and strain-to-failure.

Monte Carlo Methods for Simulating Thin Film Deposition

Thin solid films are used in a wide range of technologies. In many cases, strict control over the microscopic deposition behavior is critical to the performance of the film. For example, today’s commercial microelectronic devices contain structures that are only a few microns in size, and emerging microsystems technologies demand stringent control over dimensional tolerances. In addition, internal and surface microstructures can greatly influence thermal, mechanical, optical, electronic, and many other material properties. Thus it is important to understand and control the fundamental processes that govern thin film deposition at the nano- and micro-scale.

Coupled Simulations of Mechanical Deformation and Microstructural Evolution Using Polycrystal Plasticity and Monte Carlo Potts Models

The microstructural evolution of heavily deformed polycrystalline Cu is simulated by coupling a constitutive model for polycrystal plasticity with the Monte Carlo Potts model for grain growth. The effects of deformation on boundary topology and grain growth kinetics are presented. Heavy deformation leads to dramatic strain-induced boundary migration and subsequent grain fragmentation. Grain growth is accelerated in heavily deformed microstructures. The implications of these results for the thermomechanical fatigue failure of eutectic solder joints are discussed.

Anisotropy and Strain Localization in Dynamic Impact Experiments of Tantalum Single Crystals

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 [