Three-Dimensional Materials Science: An Intersection of Three-Dimensional Reconstructions and Simulations

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Materials Science: An Intersection of Three-Dimensional Reconstructions and Simulations

Katsuyo Thornton and Henning Friis Poulsen, Guest Editors Abstract The recent development of experimental techniques that rapidly reconstruct the three-dimensional microstructures of solids has given rise to new possibilities for developing a deeper understanding of the evolution of microstructures and the effects of microstructures on materials properties. Combined with three-dimensional (3D) simulations and analyses that are capable of handling the complexity of these microstructures, 3D reconstruction, or tomography, has become a powerful tool that provides clear insights into materials processing and properties. This introductory article provides an overview of this emerging field of materials science, as well as brief descriptions of selected methods and their applicability.

Introduction Enabled by advances in experimental techniques and computational resources, a paradigm shift has transpired in materials science during the past decade. Traditionally, the methods of choice for structural characterization have been optical and electron microscopies, in which information is derived from two-dimensional (2D) sections. Today, the development of automated serial sectioning techniques and the exploitation of synchrotron radiation have made three-dimensional (3D) and even four-dimensional (4D, i.e., time- and space-resolved) studies possible. Simultaneously, the rapid increase in computational power, doubling approximately every two years, has enabled computational materials researchers to tackle much more complex problems, including large-scale 3D simulations of microstructure evolution,

and has facilitated the analysis of the 3D or 4D experimental data sets. Although 3D investigations, regardless of techniques, are much more challenging and time-consuming than 2D investigations, they can provide unique data that advance our understanding of materials. Experimentally, 2D studies are known to be associated with several limitations. Although powerful mathematical methodologies (collectively referred to as stereology) that allow extraction of 3D geometric properties from 2D sections exist,1 such techniques require a priori knowledge or simplifying assumptions that might not be met; an example is particle size distributions obtained under the assumption of particles being spherical. Even more problematic is the fact that a number of important geometric proper-

MRS BULLETIN • VOLUME 33 • JUNE 2008 • www.mrs.org/bulletin

ties of complex microstructures cannot be assessed at all through stereology, including those related to morphology (e.g., the 3D shape of grains) and topology (e.g., the connectivity among microstructural features). Furthermore, observations on 2D sections might not be representative of the bulk because the observed phenomena can be affected in some manner by the presence of the free surface of the section. Computationally, the change in dimensionality can yield very different results in simulated mechanical res