Synergies between computational modeling and experimental characterization of materials across length scales

Rémi Dingreville, Richard A. Karnesky, Guillaume Puel, Jean-Hubert Schmitt
2015 Journal of Materials Science  
Materials Science is highly interdisciplinary; greater insight into structure-properties relationships requires the development of multiscale/multiphysics models and comparably advanced experimental design, instruments, and analysis. Such challenges and expanding research scope motivate synergies between experimental and the computational communities. Outcomes of this emerging field within the Materials Science community open up new frontiers and research directions at the crossroads of
more » ... nal computational Materials Science, experimental Materials Science, and Integrated Computational Mechanics. Such cooperative interactions find many applications in the development, the characterization, and the design of complex material systems. The manuscripts for this special section included in this issue of the Journal of Materials Science highlight examples of recent advances in coupled computational/experimental approaches in predicting various physical phenomena and mechanisms in materials. The manuscripts can be grouped into several topical areas that include: (i) Materials Science at the atomistic scale; (ii) The development of approaches for heterogeneous microstructures; and (iii) 3-D microstructure analysis, including microstructure evolution and mechanical behavior at the microscale. In "Review of the Synergies Between Computational Modeling and Experimental Characterization of Materials Across Length Scales," we provide a broad and comprehensive overview of recent trends where predictive modeling capabilities are developed in conjunction with experiments and advanced characterization. This review article highlights recent synergies at various scales both from an experimental perspective and from a modeling perspective, discussing the roles of experiments in multiscale models and vice versa. This review article ends with a discussion on some problems and gaps that have to be addressed in order for this coupled approach to impact research and development in the broad scope of structureproperty relations successfully in the future. Yamakov et al.'s "Multiscale Modeling of Sensory Properties of Co-Ni-Al Shape Memory Particles Embedded in an Al Metal Matrix" features an atomistic-to-continuum multiscale model to study the efficacy and variability in the sensory particle transformation to detect damage processes in novel ferromagnetic shape memory alloys. This manuscript exemplifies recent efforts within the modeling community to develop new algorithms and methodologies to not only bridge length scales within heterogeneous microstructures but also to account for the multiphysics dimension associated with such complex materials systems. In "Experimental and computational studies on the role of surface functional groups in the mechanical behavior of interfaces between single-walled carbon nanotubes (CNTs) and metals", Hartmann et al. investigate the structureproperty correlation of single-walled CNTs embedded in a noble metal (Pd or Au) through the combination of an experimental and computational approach. The experimental component consists of nanoscale pull-out tests with in situ scanning electron microscope experiments, while
doi:10.1007/s10853-015-9564-1 fatcat:huujts5d7zc4xcpe22goyy56r4