Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery

Abstract

Combinatorial materials science offers an exciting experimental strategy for rapidly surveying a wide array of materials chemistries and process variables coupled to the screening of structure and properties. Adapting approaches used in synthetic organic chemistry for applications such as pharmaceutical sciences and chemical discovery, materials scientists have developed a variety of approaches to create libraries in the solid state in order to rapidly examine a broad range of materials characteristics; the ultimate hope is to accelerate the discovery of new materials and/or new materials properties. This article provides an overview of the different experimental strategies used in combinatorial experimentation and high-throughput screening in materials science and engineering and the challenges to analyzing the information obtained from such experiments. Particular focus is placed on the use of informatics to convert the data from high-throughput experimentation to high-throughput knowledge discovery. The review also raises the broader issue of future needs in combinatorial materials science, such as making this area an experimental platform for multiscale modeling, and the need for a stronger materials-theory-driven approach to combinatorial experimentation. 299

Exploration and Development of High Entropy Alloys for Structural Applications

“…High-throughput, combinatorial experiments are a mainstay in several fields for rapid materials discovery, screening, evaluation and development [63][64][65][66][67]. These approaches rely on the production of materials libraries-a sample with controlled gradients that cover the material space of interest.…”

“…These approaches rely on the production of materials libraries-a sample with controlled gradients that cover the material space of interest. Materials libraries commonly use continuous or discrete composition gradients [64,66,67]. Libraries are usually made as thin films (typically < 1 m) using vapor techniques, but bulk methods such as diffusion multiples [67], additive manufacturing and 3D printing are becoming available.…”

The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid

“…It also adopts techniques from cheminformatics [63,64] and heavily relies on data mining [65,66]. Pioneering work on cheminformatics-type approaches and massive electronic structure calculations was, e.g., performed by Rajan et al [67][68][69] and Ceder et al [70], respectively, in the context of inorganic solids. An in silico study combining the scale and level of theory found in CEP is, however, unprecedented.…”

Combinatorial thin film composition mapping using three dimensional deposition profiles

“…[1][2][3][4][5] Techniques for the synthesis of combinatorial libraries of materials include solution based methods, 6 advanced manufacturing, and physical vapor deposition. [7][8][9][10][11][12] Among these techniques, combinatorial sputtering provides an opportunity to carefully tune the properties of materials using various parameters such as source voltage, gas pressure, reactive gases, and deposition geometry, making this technique particularly amenable to synthesis of carefully designed, high-quality composition libraries.…”