Applications: Physical and Electronic Materials

Research and development of materials have thus far focused on controlling structures at diverse length scales—atoms, defects, fibers, interfaces, grains, pores. Because of the inherent complexity of such multiscale materials phenomena, computer modeling is expected to play an important role in the design of materials such as metals, semiconductors, ceramics, and glasses (Pechenik et al. 1999). Recent years have witnessed rapid progress in large-scale atomistic simulations, highly efficient algorithms for massively parallel machines, and immersive and interactive virtual environments for analyzing and controlling simulations in real time (Abraham 1997; Germann and Lomdahl 1999; Kalia et al. 2000; Vashishta et al. 1999). As a result of these advances, simulation efforts are being directed toward reliably predicting properties of materials in advance of fabrication. Thus, materials simulations are capable of complementing and guiding experimental search for novel materials.

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