The metallurgical processes and the products developed from these processes have been the cornerstone on which our civilizations have developed and flourished. Many of the new materials that have been developed over centuries were often the result of serendipitous occurrences. Because of the importance of new materials to the improvement of society, it is necessary to accelerate the way in which new alloys and processes are designed, developed and implemented. Over the last two decades the computational side of materials science has thrived as a result of bigger and faster computers. However, the application of new computational methods to the development of new materials and structures is still in the early stages primarily because of the complexity of most metallurgical processes. One such process is the decarburization of steel. Because of the importance of the microstructure on the mechanical properties, changes in the near surface properties are affected by the loss of carbon in the alloy. The topics investigated in this thesis include a variety of alloys and microstructures that are considered to be important in the development of a unique structure necessary for a more efficient method of recovering natural gas and oil from underground reserves as well as structures for energy absorbing systems. Since both the material application and the structure are new, this research represents an ideal opportunity to combine processing, properties, microstructure and computations to accelerate the development of these new structures. Compared to other commercially available proppants which tend to fail in demanding environments, the thin-walled hollow metal proppants are regarded more promising due to the low density and high mechanical strength. The energy-absorbing composite material manufactured by embedding said spheres in the Mg/Al matrix material is optimized by improving sphere and matrix properties at each step in the process. Ultimately the mechanical strength, fracture toughness, and energy absorption are expected to achieve a factor of 2-5 higher than previously reported. Modeling makes it economically practical to assess the targeted materials' overall properties, behaviors and the mechanical responses in conjunction with stress environment, material properties, material dimensions among other variables, before a structure is built. Additionally, more advanced modeling can enable the quantitative descriptions of more complex metallurgical phenomena such as the effects of impurity elements and deformation under complex loading conditions.