This article discusses the need for materials data and materials data management software during product development. Key issues are the changing materials data needs (from general to specific) as the design process proceeds, as well as the requirements for software systems that can automate the key data management tasks: capture, analysis, deployment, and maintenance. Specific issues requiring attention are flexibility of data management, change control, version control, quality control, and traceability of information.

The broader context of this discussion, based on a workshop where materials technologists and computational scientists engaged in a dialogue, is an awareness that modeling and simulation techniques and computational capabilities may have matured sufficiently to provide heretofore unavailable insights into the complex microstructural evolution of materials in extreme environments.As an example, this article examines the study of ultrahigh-temperature oxidation-resistant ceramics, through the combination of atomistic simulation and selected experiments.We describe a strategy to investigate oxygen transport through a multi-oxide scale—the protective layer of ultrahigh-temperature ceramic composites ZrB2-SiC and HfB2-SiC—by combining first-principles and atomistic modeling and simulation with selected experiments.

Materials property information such as composition and thermophysical/mechanical properties abound in the literature. Oftentimes, however, the corresponding response curves from which these data are determined are missing or at the very least difficult to retrieve. Further, the paradigm for collecting materials property information has historically centered on (1) properties for materials comparison/selection purposes and (2) input requirements for conventional design/analysis methods. However, just as not all materials are alike or equal, neither are all constitutive models (and thus design/analysis methods) equal; each model typically has its own specific and often unique required materials parameters, some directly measurable and others indirectly measurable. Therefore, the type and extent of materials information routinely collected is not always sufficient to meet the current, much less future, needs of the materials modeling community.

Informatics has been defined as the science concerned with gathering, manipulating, storing, retrieving, and classifying recorded information. A key aspect of informatics is its focus on understanding problems and applying information technology as needed to address those problems. The primary objective of this article is to highlight the need for a paradigm shift in materials data collection, analysis, and dissemination so as to maximize the impact on both practitioners and researchers. Our hope is to identify and articulate what constitutes “sufficient” data content (i.e., quality and quantity) for developing, characterizing, and validating sophisticated nonlinear time- and history-dependent (hereditary) constitutive models. Likewise, the informatics infrastructure required for handling the potentially massive amounts of materials data will be discussed.

The following article is an edited transcript based on the David Turnbull Lecture given by Eugene E. Haller (University of California, Berkeley) at the 2005 Materials Research Society Fall Meeting in Boston on November 29, 2005. The David Turnbull Lectureship is awarded to recognize the career of a scientist who has made outstanding contributions to understanding materials phenomena and properties through research, writing, and lecturing, as exemplified by the life work of David Turnbull. Haller was named the 2005 David Turnbull Lecturer for his “pioneering achievements and leadership in establishing the field of isotopically engineered semiconductors; for outstanding contributions to materials growth, doping and diffusion; and for excellence in lecturing, writing, and fostering international collaborations.”

The scientific interest, increased availability, and technological promise of highly enriched isotopes have led to a sharp rise in the number of experimental and theoretical studies of isotopically controlled semiconductor crystals. This article reviews results obtained with isotopically controlled semiconductor bulk and thin–film heterostructures. Isotopic composition affects several properties, such as phonon energies, band structure, and lattice constant, in subtle, yet—for their physical understanding–significant ways. Large isotope-related effects are observed for thermal conductivity in local vibrational modes of impurities and after neutron transmutation doping. Spectacularly sharp photo-luminescence lines have been observed in ultrapure, isotopically enriched silicon crystals. Isotope multilayer structures are especially well suited for studies of simultaneous self-and dopant-diffusion. The absence of any chemical, mechanical, or electrical driving forces makes possible the study of an ideal random-walk problem, in which moving atoms go in random directions at random intervals. Isotopically controlled semiconductors may find applications in quantum computing, nanoscience, and spintronics.

Microporous amorphous silica and zeolite membranes are made as thin films on a multilayer porous support. The membranes have a network of connected micropores with ∼0.5–nm diameters. Net transport of small molecules on this network occurs under the driving force of a gradient in chemical potential. Favorable combinations of sorption selectivity and diffusion mobility in the membrane materials lead to high H2 fluxes and good selectivity with respect to other gases. The membranes show potential for application in H2 separation under harsh conditions. Amorphous silica membranes show very high H2 fluxes because they can be made very thin; silicalite-type zeolite membranes are expected to have a better operational stability. To make the membranes a viable option, improvements are needed in reducing membrane defects and manufacturing costs and enhancing reproducibility and operational stability. This article summarizes the state of the art, provides relevant definitions, and outlines the base design and long-term specifications of viable supported membrane structures. This is followed by an overview of transport properties, synthesis, and operational stability of the membrane and the supporting structures. Directions for future research programs are provided by demonstrating how the selection of the actual membrane composition and supporting structure can be derived from an application-based design. The success of such a design depends critically on fundamental studies of membrane transport, strength, and operational stability.

The following article is an edited transcript based on the plenary talk given by Alan I. Taub of General Motors Corp. on November 28, 2005, at the Materials Research Society Fall Meeting in Boston.

Fuel economy requirements, emissions regulations, and the push for energy independence are key factors driving the auto industry to increase vehicle efficiency. The main avenues to efficiency improvement are powertrain enhancements and mass reduction. This presentation details how General Motors is developing advanced propulsion systems and using lightweight materials to achieve greater vehicle efficiency. Taub, who is executive director of General Motors Research and Development, outlines GM's strategy for advancing propulsion technology, from improvements in the internalcombustion engine to hybridization to full vehicle electrification. He then describes the company's efforts to use lightweight materials such as aluminum and magnesium alloys, high-strength steels, and composites to reduce vehicle weight. Also highlighted is GM's success in employing novel materials in the development of advanced vehicle and powertrain systems to achieve additional efficiencies. One example is the application of smart materials, which enable new features and functions by way of mechamatronic solutions (the integration of smart materials with mechanical systems and electronics). Key technical hurdles that must be overcome to increase the use of these materials by the automotive industry are also discussed.