Computational materials science. An example: Numerical modeling of chemical vapor deposition processing of advanced fibers

摘要

Computational materials science is a rapidly emerging discipline combining aspects from chemistry, fluid dynamics, and materials and computational sciences. The details of initial efforts undertaken in the Materials Division at Lewis Research Center are presented to establish a dedicated facility for numerical and analytical simulations of materials processing. Computation Materials Laboratory activities are currently aimed at understanding and optimizing processes involving transport of heat, fluid, and mass. An ongoing combined experimental and numerical study is presented. It illustrates the growth of advanced fibers for high-temperature composite applications by using dimensional heat and fluid flow inside the reactor along with simultaneous computations of the chemically reacting gas, and fiber surface species are shown to provide an enhanced level of understanding of the process. The difficulties in simulating the entire process, as well as the present accomplishments, are discussed, and future directions are suggested.