Materials Discovery最新文献

The Integrated Computational Materials Engineering (ICME) approach provides a new paradigm for improving the performance of existing materials or discovering and developing new materials. It focuses on developing effective connections between isolated engineering fields, to bring quantitative processing-structure-property relationships and abundant validated data that populate the knowledge base for accelerating the research of new materials while reducing the cost of development. The data exchanging interfaces play a key role in building such ICME connections among different materials models, simulation tools and individual organizations. With implementations of information exchanging interface between different materials database, and interface between database and applications, this article concludes that in building effective ICME applications, 1) standards-compliant interface can improve the exchange efficiency; 2) popular web service enables automated online materials data transfer; 3) customized data interoperation scripts can provide flexibility and productivity.

Hopcalite (CuMnOx) is a highly efficient catalyst for low temperature oxidation of Carbon monoxide (CO). As synthesized by Co-precipitation method, it shows the high activity for CO oxidation. The coordination between CuO and MnOx in CuMnOx catalyst improves the catalytic activity for CO oxidation. In this research work, we investigate the individual catalytic activity of CuO and MnOx and compare with the multiphase CuMnOx catalyst. The performance of multiphase catalysts CuO and MnO₂ were numerous times higher as compared to single phase CuMnOx. The activity order of catalysts for CO oxidation was as follows: CuMnO_x> MnO_x > CuOx. The success of CuMnOx catalyst has prompted a great deal of research work into each component and nature of active sites. In CuMnOx catalyst, the MnOx acts as an oxygen donor and CuO acts as an oxygen acceptor. The presence of MnOx is possible to assist in the reduction of CuO, due to the coordination between CuO and MnO_x. The calcination strategies of precursors highly affect the physicochemical and catalytic properties of the catalysts for CO oxidation. The reactive calcination (RC) conditions (4.5% CO in air) for prepared catalysts showed the best activity result for CO oxidation, as compared to the traditional method of calcination.

Complex relationships between microstructure and twin formation in AZ31 magnesium are investigated as a function of increasing strain using supervised machine learning. In one approach, strain is incorporated as an implicit attribute in a single predictive model, in a second method, separate decision trees are formed for each strain level. A comparison of the methods shows that the second better uncovers the underlying physics. The correlations revealed are found to exhibit similarities with parameters used in conventional modeling techniques, leading to the conclusion that machine learning has potential to assist in future microstructural modeling.

Here, we report the simple and low-cost synthesis of undoped, Zr²⁺, Rh³⁺ and Pd²⁺ doped ZnS quantum dots (QDs) by a microwave-assisted method. We study the compositional, structural, and optical properties by XRD, SEM-EDX, TEM, FTIR, UV–vis and PL spectroscopy. The quantum confinement effect of the products was confirmed by means of spectroscopic measurements. XRD and TEM show that the synthesized ZnS quantum dots have cubic structures with a diameter of about less than 10 nm. The fluorescence interaction studies suggest that L-Cysteine was effectively quenched the fluorescence intensity of ZnS QDs and form stable Cys-ZnS complex using fluorescence spectroscopy.