Fulfilling the promise of the materials genome initiative with high-throughput experimental methodologies

The Materials Genome Initiative, a national effort to introduce new materials into the market faster and at lower cost, has made significant progress in computational simulation and modeling of materials. To build on this progress, a large amount of experimental data for validating these models, and informing more sophisticated ones, will be required. High-throughput experimentation generates large volumes of experimental data using combinatorial materials synthesis and rapid measurement techniques, making it an ideal experimental complement to bring the Materials Genome Initiative vision to fruition. This paper reviews the state-of-the-art results, opportunities, and challenges in high-throughput experimentation for materials design. A major conclusion is that an effort to deploy a federated network of high-throughput experimental (synthesis and characterization) tools, which are integrated with a modern materials data infrastructure, is needed

A Review of Quantitative Phase-Field Crystal Modeling of Solid-Liquid Structures

Phase-field crystal (PFC) is a model with atomistic-scale details acting on diffusive time scales. PFC uses the density field as its order parameter, which takes a constant value in the liquid phase and a periodic function in the solid phase. PFC naturally takes into account elasticity, solid-liquid interface free energy, surface anisotropy, and grain boundary free energy by using this single-order parameter in modeling of coexisting solid-liquid structures. In this article, the recent advancements in PFC modeling of materials nanostructures are reviewed, which includes an overview of different PFC models and their applications, and the numerical algorithms developed for solving the PFC governing equations. A special focus is given to PFC models that simulate coexisting solid-liquid structures. The quantitative PFC models for solid-liquid structures are reviewed, and the methods for determining PFC model parameters for specific materials are described in detail. The accuracy of different PFC models in calculating the solid-liquid interface properties is discussed

Advances in delamination modeling of metal/polymer systems: continuum aspects

Adhesion and delamination have been pervasive problems hampering the performance and reliability of micro-and nano-electronic devices. In order to understand, predict, and ultimately prevent interface failure in electronic devices, development of accurate, robust, and efficient delamination testing and prediction methods is crucial. Adhesion is essentially a multi-scale phenomenon: at the smallest scale possible, it is defined by the thermodynamic work of adhesion. At larger scales, additional dissipative mechanisms may be active which results in enhanced adhesion at the macroscopic scale and are the main cause for the mode angle dependency of the interface toughness. Undoubtedly, the macroscopic adhesion properties are a complex function of all dissipation mechanisms across the scales. Thorough understanding of the significance of each of these dissipative mechanisms is of utmost importance in order to establish physically correct, unambiguous values of the adhesion properties, which can only be achieved by proper multi-scale techniques. The topic “Advances in Delamination Modeling” has been split into two separate chapters: this chapter discusses the continuum aspects of delamination, while the next chapter deals with the atomistic aspects of interface separation. The chapter starts with a concise overview of the theory on interface fracture mechanics, followed by five applications: (1) buckling-driven delamination in flexible displays, in which a combined numerical-experimental approach is used to establish macroscopic adhesion properties, as a function of mode angle; (2) a multi-scale method to identify the relevant dissipative mechanisms in fibrillating metal/elastomer interfaces that are encountered in stretchable electronics; (3) analysis and prediction of a particular microscale dissipative mechanism at patterned (roughened) interfaces, as a result of the competition between adhesive and cohesive failures; (4) advanced model parameter identification by integrated digital image correlation which essentially eliminates the need for calculating displacements from images prior to parameter identification; and (5) the modeling of the sintering behavior of Ag particles in a thermal interconnect material