Publications

Abstract not provided.

Abstract not provided.

Abstract not provided.

The generation of all-hexahedral finite element meshes has been an area of ongoing research for the past two decades and remains an open problem. Unconstrained plastering is a new method for generating all-hexahedral finite element meshes on arbitrary volumetric geometries. Starting from an unmeshed volume boundary, unconstrained plastering generates the interior mesh topology without the constraints of a pre-defined boundary mesh. Using advancing fronts, unconstrained plastering forms partially defined hexahedral dual sheets by decomposing the geometry into simple shapes, each of which can be meshed with simple meshing primitives. By breaking from the tradition of previous advancing-front algorithms, which start from pre-meshed boundary surfaces, unconstrained plastering demonstrates that for the tested geometries, high quality, boundary aligned, orientation insensitive, all-hexahedral meshes can be generated automatically without pre-meshing the boundary. Examples are given for meshes from both solid mechanics and geotechnical applications.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

The objective of this project is to investigate the complex fracture of ice and understand its role within larger ice sheet simulations and global climate change. At the present time, ice fracture is not explicitly considered within ice sheet models due in part to large computational costs associated with the accurate modeling of this complex phenomena. However, fracture not only plays an extremely important role in regional behavior but also influences ice dynamics over much larger zones in ways that are currently not well understood. Dramatic illustrations of fracture-induced phenomena most notably include the recent collapse of ice shelves in Antarctica (e.g. partial collapse of the Wilkins shelf in March of 2008 and the diminishing extent of the Larsen B shelf from 1998 to 2002). Other fracture examples include ice calving (fracture of icebergs) which is presently approximated in simplistic ways within ice sheet models, and the draining of supraglacial lakes through a complex network of cracks, a so called ice sheet plumbing system, that is believed to cause accelerated ice sheet flows due essentially to lubrication of the contact surface with the ground. These dramatic changes are emblematic of the ongoing change in the Earth's polar regions and highlight the important role of fracturing ice. To model ice fracture, a simulation capability will be designed centered around extended finite elements and solved by specialized multigrid methods on parallel computers. In addition, appropriate dynamic load balancing techniques will be employed to ensure an approximate equal amount of work for each processor.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Abstract not provided.

Past experimental efforts to improve CZT crystals for gamma spectrometer applications have been focused on reducing micron-scale defects such as tellurium inclusions and precipitates. While these micron-scale defects are important, experiments have shown that the micron-scale variations in transport can be caused by the formation and aggregation of atomic-scale defects such as dislocations and point defect clusters. Moreover, dislocation cells have been found to act as nucleation sites that cause the formation of large precipitates. To better solve the uniformity problem of CZT, atomic-scale defects must be understood and controlled. To this end, we have begun to develop an atomistic model that can be used to reveal the effects of small-scale defects and to guide experiments for reducing both atomic- and micron-scale (tellurium inclusions and precipitates) defects. Our model will be based upon a bond order potential (BOP) to enable large-scale molecular dynamics simulations of material structures at a high-fidelity level that was not possible with alternative methods. To establish how BOP improves over existing approaches, we report here our recent work on the assessment of two representative literature CdTe interatomic potentials that are currently widely used: the Stillinger-Weber (SW) potential and the Tersoff-Rockett (TR) potential. Careful examinations of phases, defects, and surfaces of the CdTe system were performed. We began our study by using both potentials to evaluate the lattice constants and cohesive energies of various Cd, Te, and CdTe phases including dimer, trimer, chain, square, rhomboid, tetrahedron, diamond-cubic (dc), simple-cubic (sc), body-centered-cubic (bcc), face-centered cubic (fcc), hexagonal-close-packed (hcp), graphite-sheet, A8, zinc-blende (zb), wurtzite (wz), NaCl, CsCl, etc. We then compared the results with our calculations using the density functional theory (DFT) quantum mechanical method. We also evaluated the suitability of the two potentials to predict the surface reconstructions and surface energies, various defect configurations and defect energies (interstitials and voids), elastic constants, and melting temperatures of different phases. We found that both potentials predicted incorrect energy trends as compared with those predicted by the DFT method. Most seriously, both potentials predicted incorrect lowest energy phases. These studies clearly showed that the existing potentials are not sufficient for correctly predicting the charge transport properties of CdTe demonstrating the need for a new potential. We anticipate that our BOP method will overcome this problem and will accelerate the discovery of a synthesis approach to produce improved CZT crystals.

The development of more reliable scintillator materials can significantly advance the gamma-ray detection technology. Scintillator materials such as lanthanum halides (e.g., LaBr{sub 3}, CsBr{sub 3}), elpasolites (e.g., Cs{sub 2}LiLaBr{sub 6}, Cs{sub 2}NaLaBr{sub 6}, and Cs{sub 2}LiLaI{sub 6}), and alkali halides (e.g., CsI, NaI) are extremely brittle. The fracture of the materials is often a problem causing the failure of the devices. Lanthanum halides typically have a hexagonal crystal structure. These materials have highly anisotropic thermal and mechanical properties, and therefore they are likely to fracture under cyclic thermal and mechanical loading conditions. For example, fracture of lanthanum halides is known to occur in the field. Fracture during synthesis also complicates the growth of large lanthanum halide single crystals needed for sensitive radiation detection, and accounts for the high production cost of these materials. Elpasolites can have both cubic and non-cubic crystal structures depending on the constituent elements and composition of the compounds. This provides an opportunity to design cubic elpasolites with more isotropic properties and therefore improved mechanical performances. However, the design of an optimized cubic elpasolite crystal remains elusive because there is a tremendous number of possible elpasolites and the design criterion for cubic crystals is not clear. Alkali halides have cubic crystal structures. Consequently, large CsI and NaI crystals have been grown and used in devices. However, these materials suffer from an aging problem, i.e., the properties decay rapidly over time especially under harsh environment. Unfortunately, the fundamental mechanisms of this aging have not been understood and the path to improve the alkali halide-based scintillators is not developed. Clearly, improved scintillator materials can be achieved via strengthened/toughened lanthanum halides, optimized cubic elpasolites, or new alkali halide-based crystals that are more resistant to aging. Without a fundamental understanding of the atomic origins of the mechanical and the thermodynamic properties of materials, past experimental efforts to develop improved scintillator materials have been prolonged. Here we report our recent progress on the development of atomistic models that can be used to accelerate the discovery of new scintillator materials with improved properties. First, we have developed a novel embedded-ion method interatomic potential approach that analytically addresses the variable charge interactions between atoms in ionic compound material systems. Based on this potential, molecular dynamics simulations have been used to study the mechanical properties of LaBr3 including slip systems, dislocation core structures, and material strength. We have also developed an atomistic model that can already be used to predict crystal structures and to derive crystal stability rules for alkali halides. This model is under further development for prediction of crystal structures of elpasolites. These efforts will facilitate the design of better scintillator materials.

The ductile failure in metals has long been associated with void nucleation, growth and coalescence. Many micromechanics-based damage models were developed to study the effects of the voids sizes, shape and orientation to the nucleation, growth and coalescence of voids. However, the experimental methods to quantitatively validate these models were lacking. This paper is aimed to experimentally investigate at the microscale and nanoscale the effects of the shapes, sizes, orientation and density to the nucleation, growth and coalescence of voids and their relation to the ductility of the metal. In this work, notched tensile specimens with various radii were designed along different orientations. These specimens were tensile loaded up to different percentage of ultimate failure strain. The deformed specimens were then sectioned both along and perpendicular to the loading direction to microscopically study the voids size, shape and density. On the other hand, microtensile specimens were made out of these already deformed specimens. Using the advanced imaging capabilities of AFM and SEM combined with in-situ loading, the growth and coalescence of voids were in-situ studied at the microscale and nanoscale.

Abstract not provided.

Abstract not provided.

Deformation bands in high porosity sandstone are an important geological feature for geologists and petroleum engineers; however, their formation is not fully understood. Axisymmetric compression, the common test for this material, is not sufficient to fully evaluate localization criteria. This study seeks to investigate the influence of the second principal stress on the failure and the formation of deformation bands in Castlegate sandstone. Experimental results from tests run in the axisymmetric compression stress state, as well as a stress state between axisymmetric compression and pure shear will be presented. Samples are tested using a custom triaxial testing rig at Sandia National Laboratories capable of applying stresses up to 400 MPa. Acoustic emissions are used to locate deformation bands should they not be visible on the specimen exterior. It is suspected that the second invariant of stress has a strong contribution to the failure mode and band formation. These results could have significant bearing on petroleum extraction as well as carbon dioxide sequestration.