This DMREF research program aims to formulate an integrated computational materials science and engineering (ICMSE) approach and, consequently develop tools, to accelerate the development of new types of alloys that most likely will have been missed by the traditional trial-and-error method. This effort is an integral part of the national efforts under the Materials Genome Initiative (MGI) and the Integrated Computational Materials Engineering (ICME) initiative. The successful implementation of these new methodologies and design strategy for materials R&D will have a profound impact on industrial exploitation of new materials and optimization of existing ones. The provision of such ICMSE tools, applicable to an important class of widely applicable structural materials, will have a marked impact on a broad range of advanced technological areas including aerospace, transportation and energy. Because future materials R&D activities, requiring substantially reduced time and cost cycles, must integrate computational materials research with critical experiments, the proposed program will directly prepare graduate students to immediately contribute to the success of ICMSE in industry. Additionally, the proposed training programs for researchers involved in materials development will accelerate the implementation of the new methodology in industry, resulting in very much increased effectiveness of our materials technologists. Regarding educational outreach, the present DMREF program encourages high school students with diverse ethnic backgrounds to enter science and engineering disciplines.
This research program involves the integration of sophisticated computational models, at multiple scales, highly advanced materials characterization techniques, and combinatorial and accelerated methods for materials processing and property evaluation. Such a unique coupling will undoubtedly raise significantly the state-of-the-art in the discovery and development of new structural materials. Regarding the targeted material system involved in the proposed program, i.e. titanium alloys, the focus is on the exploitation of recently discovered non-conventional transformation pathways. Thus, recent theoretical and experimental investigations suggest possibilities of achieving extremely fine and uniform alpha+beta microstructures exhibiting substantially improved properties through these non-conventional transformation pathways including pseudo-spinodal decomposition and precursory phase separation. Using an integrated computational materials science and engineering (ICMSE) approach, the development of next generation of Ti alloys based on these new and promising transformation mechanisms will be accelerated. For the first time, alloy development will be led by computational modeling, mechanistically informed and validated by critical experiments involving novel combinatorial methods for materials processing and state-of-the-art characterization techniques. The focus is on Ti alloys for structural applications in a broad range of advanced technological areas including aerospace, transportation and energy (petrochemical and nuclear). The outcomes will lead to a microstructure simulator, a property simulator, and an alloy design simulator for titanium alloys. An additional exciting aspect of this program is that the development and application of this new methodology is expected to result in new science in alloy design.
