Niobium doped Lead Zirconate Titanate (PZT) with a Zr/Ti ratio of 95/5 (i.e., PZT 95/5-2Nb) is a ferroelectric with a rhombohedral structure at room temperature. A crystal (or a subdomain within a crystal) exhibits a spontaneous polarization in any one of eight crystallographically equivalent directions. Such a material becomes polarized when subjected to a large electric field. When the electric field is removed, a remanent polarization remains and a bound charge is stored. A displacive phase transition from a rhombohedral ferroelectric phase to an orthorhombic anti-ferroelectric phase can be induced with the application of a mechanical load. When this occurs, the material becomes depoled and the bound charge is released. The polycrystalline character of PZT 95/5-2Nb leads to highly non-uniform fields at the grain scale. These local fields lead to very complex material behavior during mechanical depoling that has important implications to device design and performance. This paper presents a microstructurally based numerical model that describes the 3D non-linear behavior of ferroelectric ceramics. The model resolves the structure of polycrystals directly in the topology of the problem domain and uses the extended finite element method (X-FEM) to solve the governing equations of electromechanics. The material response is computed from anisotropic single crystal constants and the volume fractions of the various polarization variants (i.e., three variants for rhombohedral anti-ferroelectric and eight for rhomobohedral ferroelectric ceramic). Evolution of the variant volume fractions is governed by the minimization of internally stored energy and accounts for ferroelectric and ferroelastic domain switching and phase transitions in response to the applied loads. The developed model is used to examine hydrostatic depoling in PZT 95/5-2Nb.
Many current and future modeling applications at Sandia including ASC milestones will critically depend on the simultaneous solution of vastly different physical phenomena. Issues due to code coupling are often not addressed, understood, or even recognized. The objectives of the LDRD has been both in theory and in code development. We will show that we have provided a fundamental analysis of coupling, i.e., when strong coupling vs. a successive substitution strategy is needed. We have enabled the implementation of tighter coupling strategies through additions to the NOX and Sierra code suites to make coupling strategies available now. We have leveraged existing functionality to do this. Specifically, we have built into NOX the capability to handle fully coupled simulations from multiple codes, and we have also built into NOX the capability to handle Jacobi Free Newton Krylov simulations that link multiple applications. We show how this capability may be accessed from within the Sierra Framework as well as from outside of Sierra. The critical impact from this LDRD is that we have shown how and have delivered strategies for enabling strong Newton-based coupling while respecting the modularity of existing codes. This will facilitate the use of these codes in a coupled manner to solve multi-physic applications.
Numerous terrorist organizations have openly expressed interest in producing and deploying biological weapons. However, a limiting factor for many terrorists has been the acquisition of dangerous biological agents, as evidenced by the very few successful instances of biological weapons use compared to the number of documented hoaxes. Biological agents vary greatly in their ability to cause loss of life and economic damage. Some agents, if released properly, can kill many people and cause an extensive number of secondary infections; other agents will sicken only a small number of people for a short period of time. Consequently, several biological agents can potentially be used to perpetrate a bioterrorism attack but few are likely capable of causing a high consequence event. It is crucial, from a US national security perspective, to more deeply understand the likelihood that terrorist organizations can acquire the range of these agents. Few studies have attempted to comprehensively compile the technical information directly relevant to the acquisition of dangerous bacteria, viruses and toxins. In this report, technical fact sheets were assembled for 46 potentially dangerous biological agents. Much of the information was taken from various research sources which could ultimately and significantly expedite and improve bioterrorism threat assessments. By systematically examining a number of specific agent characteristics included in these fact sheets, it may be possible to detect, target, and implement measures to thwart future terrorist acquisition attempts. In addition, the information in these fact sheets may be used as a tool to help laboratories gain a rudimentary understanding of how attractive a method laboratory theft is relative to other potential acquisition modes.