Publications

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This document summarizes research performed under the SNL LDRD entitled - Computational Mechanics for Geosystems Management to Support the Energy and Natural Resources Mission. The main accomplishment was development of a foundational SNL capability for computational thermal, chemical, fluid, and solid mechanics analysis of geosystems. The code was developed within the SNL Sierra software system. This report summarizes the capabilities of the simulation code and the supporting research and development conducted under this LDRD. The main goal of this project was the development of a foundational capability for coupled thermal, hydrological, mechanical, chemical (THMC) simulation of heterogeneous geosystems utilizing massively parallel processing. To solve these complex issues, this project integrated research in numerical mathematics and algorithms for chemically reactive multiphase systems with computer science research in adaptive coupled solution control and framework architecture. This report summarizes and demonstrates the capabilities that were developed together with the supporting research underlying the models. Key accomplishments are: (1) General capability for modeling nonisothermal, multiphase, multicomponent flow in heterogeneous porous geologic materials; (2) General capability to model multiphase reactive transport of species in heterogeneous porous media; (3) Constitutive models for describing real, general geomaterials under multiphase conditions utilizing laboratory data; (4) General capability to couple nonisothermal reactive flow with geomechanics (THMC); (5) Phase behavior thermodynamics for the CO2-H2O-NaCl system. General implementation enables modeling of other fluid mixtures. Adaptive look-up tables enable thermodynamic capability to other simulators; (6) Capability for statistical modeling of heterogeneity in geologic materials; and (7) Simulator utilizes unstructured grids on parallel processing computers.

Fracture or tearing of ductile metals is a pervasive engineering concern, yet accurate prediction of the critical conditions of fracture remains elusive. Sandia National Laboratories has been developing and implementing several new modeling methodologies to address problems in fracture, including both new physical models and new numerical schemes. The present study provides a double-blind quantitative assessment of several computational capabilities including tearing parameters embedded in a conventional finite element code, localization elements, extended finite elements (XFEM), and peridynamics. For this assessment, each of four teams reported blind predictions for three challenge problems spanning crack initiation and crack propagation. After predictions had been reported, the predictions were compared to experimentally observed behavior. The metal alloys for these three problems were aluminum alloy 2024-T3 and precipitation hardened stainless steel PH13-8Mo H950. The predictive accuracies of the various methods are demonstrated, and the potential sources of error are discussed.

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A persistent challenge in simulating damage of natural geological materials, as well as rock-like engineered materials, is the development of efficient and accurate constitutive models. The common feature for these brittle and quasi-brittle materials are the presence of flaws such as porosity and network of microcracks. The desired models need to be able to predict the material responses over a wide range of porosities and strain rate. Kayenta (formerly called the Sandia GeoModel) is a unified general-purpose constitutive model that strikes a balance between first-principles micromechanics and phenomenological or semi-empirical modeling strategies. However, despite its sophistication and ability to reduce to several classical plasticity theories, Kayenta is incapable of modeling deformation of ductile materials in which deformation is dominated by dislocation generation and movement which can lead to significant heating. This stems from Kayenta's roots as a geological model, where heating due to inelastic deformation is often neglected or presumed to be incorporated implicitly through the elastic moduli. The sophistication of Kayenta and its large set of extensive features, however, make Kayenta an attractive candidate model to which thermal effects can be added. This report outlines the initial work in doing just that, extending the capabilities of Kayenta to include deformation of ductile materials, for which thermal effects cannot be neglected. Thermal effects are included based on an assumption of adiabatic loading by computing the bulk and thermal responses of the material with the Kerley Mie-Grueneisen equation of state and adjusting the yield surface according to the updated thermal state. This new version of Kayenta, referred to as Thermo-Kayenta throughout this report, is capable of reducing to classical Johnson-Cook plasticity in special case single element simulations and has been used to obtain reasonable results in more complicated Taylor impact simulations in LS-Dyna. Despite these successes, however, Thermo-Kayenta requires additional refinement for it to be consistent in the thermodynamic sense and for it to be considered superior to other, more mature thermoplastic models. The initial thermal development, results, and required refinements are all detailed in the following report.

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Under extreme loading conditions most often the extent of material and structural fracture is pervasive in the sense that a multitude of cracks are nucleating, propagating in arbitrary directions, coalescing, and branching. Pervasive fracture is a highly nonlinear process involving complex material constitutive behavior, material softening, localization, surface generation, and ubiquitous contact. A pure Lagrangian computational method based on randomly close packed Voronoi tessellations is proposed as a rational and robust approach for simulating the pervasive fracture of materials and structures. Each Voronoi cell is formulated as a finite element using the Reproducing Kernel Method. Fracture surfaces are allowed to nucleate only at the intercell faces, and cohesive tractions are dynamically inserted. The randomly seeded Voronoi cells provide a regularized random network for representing fracture surfaces. Example problems are used to demonstrate the proposed numerical method. The primary numerical challenge for this class of problems is the demonstration of model objectivity and, in particular, the identification and demonstration of a measure of convergence for engineering quantities of interest. © 2009 Springer-Verlag.

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