Materials discovery method

While producing samples more efficiently is one aspect which can lead to more efficient materials discovery efforts, efficient characterization is also needed. In his 1970 paper, [1] Hanak spoke to the issue of materials testing and evaluation. He discussed advances in the measurement of a number of chemical, physical and mechanical properties, measurements which must be tailored to the specific materials problem under investigation. Ultimately it was difficulties in characterization that limited the impact of these approaches. Computers were not yet commonly available, and automated sample evaluation methods remained to be developed. 

While these more efficient materials synthesis approaches were exploited in some laboratories, traditional one-sample-at-a-time methods have persisted generally. Often this is appropriate because the intense testing regimens that the samples are being subjected to take much longer than the synthetic step. Improving the speed of the synthetic step alone would have little effect on the overall progress of materials discovery. 

The bedrocks of the theoretical and computational methods that allow study of relationships between molecular and mesoscopic scale events and system properties are quantum and statistical mechanics. Thus, this volume comprises chapters that describe the development and application of quantum and statistical mechanical methods to various problems of technological relevance. The application areas include catalysis and reaction engineering, processing of materials for microelectronic applications, polymer science and engineering, fluid phase equilibrium, and combinatorial methods for materials discovery. The theoretical methods that are discussed in the various... 

Tlie ultimate test of new, theoretically motivated protocols for materials discovery is, of course, experimental. To motivate such experimentation, the effectiveness of these protocols is demonstrated by combinatorial chemistry experiments where the experimental screening step is replaced by hgures of merit returned by the random-phase volume model. The random phase volume model is not fundamental to the protocols it is introduced as a simple way to test, parameterize, and validate the various searching methods,... 

The space of composition and noncomposition variables to search in materials discovery experiments can be forbiddingly large. Yet, by using Monte Carlo methods, one can achieve an effective search with a limited number of experimental samples. 

Invited Seminar October 2001 "Combinatorial Methods of New Materials Discovery For Photocatalytic Hydrogen Production A Long Way to a Million Million Watts", Department of Nuclear Engineering, MIT. 

Materials manufacturing can also benefit from combinatorial methods. Libraries to optimize recipes and process conditions can be studied using many of the methods and assays developed for materials discovery. The ability to correlate the synthesis variables with materials properties is valuable in determining manufacturing specifications for a given... 

High-throughput experimentation combines advanced miniaturized, automated and parallel experimental methods together with computational techniques to provide a faster and more efficient route to better, cheaper and more environmentally friendly products and processes. High-throughput experimentation increases the rate of materials discovery and development up to 1000-fold. However, there must also be developed techniques for... 

In the development of a molecular precursor route to ODH catalysts, an important discovery was that the composition of materials derived tlierefrom may be manipulated by co-thermolyses in solution [46, 52]. Also, it is often observed that such thermolyses give weU-dispersed materials. This method is inherently versatile, allows control over elemental composition, and should be applicable to many catalyst formulations. Initially, this approach was investigated in the synthesis of catalysts for the ODH of propane. 

Scientific discovery should bring new materials, new methods, and a greater variety of facility processes. Specialization in the new areas is a likely outcome. 

M. Baems and M. Buyevskaya, Strategies in the Development of Heterogeneous Catal for the Partial Oxidation of Propane by Combinatorial and Evolutionary Methods, Ps er presented at the 2" Annual Conference on Combinatorial Approaches for New Materials Discovery, San Diego, CA, January 23-25,2000. 

In protocols of students involved in learning new material, such as the ones being analyzed by the CASCADE project, there are many instances of students making discoveries. These discoveries might suggest discovery methods that could be developed into full-fledged machine learning techniques. 

The term upconversion describes an effect [1] related to the emission of anti-Stokes fluorescence in the visible spectral range following excitation of certain (doped) luminophores in the near infrared (NIR). It mainly occurs with rare-earth doped solids, but also with doped transition-metal systems and combinations of both [2, 3], and relies on the sequential absorption of two or more NIR photons by the dopants. Following its discovery [1] it has been extensively studied for bulk materials both theoretically and in context with uses in solid-state lasers, infrared quantum counters, lighting or displays, and physical sensors, for example [4, 5]. Substantial efforts also have been made to prepare nanoscale materials that show more efficient upconversion emission. Meanwhile, numerous protocols are available for making nanoparticles, nanorods, nanoplates, and nanotubes. These include thermal decomposition, co-precipitation, solvothermal synthesis, combustion, and sol-gel processes [6], synthesis in liquid-solid-solutions [7, 8], and ionothermal synthesis [9]. Nanocrystal materials include oxides of zirconium and titanium, the fluorides, oxides, phosphates, oxysulfates, and oxyfluoiides of the trivalent lanthanides (Ln ), and similar compounds that may additionally contain alkaline earth ions. Wang and Liu [6] have recently reviewed the theory of upconversion and the common materials and methods used. 

Much has been made of combinatorial approaches to materials discovery however, there are many barriers to the introduction of these methods to SOFC materials, not least their suitability to synthesize libraries of complex multicomponent oxides, such as the cathode materials Lai xSrxCoi yFey03 s [45], In addition to these limitations, there is the... 

These instrumental tools and visual workstation are just a few techniques used to characterize and measure structural and chemical properties of materials or cells cultured on them (Figure 3). Incorporating these advanced imaging techniques into our measurement toolkit allows us to translate this work into standard reference materials and methods to aid discovery, research, and regulatory issues. 

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