One key aspect of any integrated computational materials engineering approach is the integration of experiments that provide critical information for the modeling activities. This article describes, using case studies, three examples of critical experiments that have been conducted in an integrated fashion with modeling activities for titanium alloys, providing valuable information in an accelerated manner. The first has been used to identify key microstructural features associated with fracture toughness in Ti-6Al-4V and integrates artificial neural networks and various experimental techniques. The second is associated with defect accumulation in highly constrained titanium structures and integrates a highly innovative characterization technique (precession electron diffraction) and dislocation dynamics. The third is a high-throughput combinatorial technique to understand the oxidation behavior of titanium alloys and couples the experimental effort with the CALPHAD approach.
INTRODUCTIONThe composition, microstructure, and defect structures of advanced nonferrous structural alloys are the predominant factors that govern the response of the material to an externally applied stimulus. For example, there will be an elasticplastic response of the material to an externally applied load. Similarly, there will be a compositional and structural evolution in response to thermal excursions. Although these responses are expected to occur, the precise details of the responses are less well understood. integrated computational materials engineering (ICME), or integrated computational materials science and engineering (ICMSE), is a strategy to integrate knowledge, represented by both computation/simulation and high-fidelity experimental databases, from across the composition-microstructure-processing-property paradigm so as to engineer a solution to a design problem. ICME strategies are increasingly being put into service and adding value. 1-4 However, to be effective the individual components must accurately describe materials phenomena.For many structural materials, the precise details of materials response to external stimuli are not well understood. Often, an integrated experimental and computational approach can help elucidate these missing details. While not representing a complete ICME program, each of these integrated activities has provided knowledge that was otherwise lacking. Each of these programs is related to a different problem facing a particular class of nonferrous structural alloys-titanium-based alloys. These include efforts to understand the following: the influence of microstructure on the fracture toughness of a + b-processed Ti-6Al-4V, the influence of defect populations on performance of single-phase and two-phase titanium alloys, and the role of composition on the oxidation behavior of several titanium alloys. The motivation and details of each problem are described separately, as are the conclusions. It is seen that the integration of critical and careful experiments with various modeling schemes ca...