Papers by Keyword: Materials Design

Abstract: Genome engineering is a powerful tool that enhances the accelerated innovation in materials development allowing both the discovery and optimization of functionalities based on a wide range of techniques. Thin films engineering is in the forefront of this new approach by allowing the generation of a wide range of compositions in a limited number of experiments and taking advantage out of the possibility to use high-throughput characterization techniques. The paper exemplifies the innovation via compositional spreads generated by magnetron sputtering and the mapping of the material’s manufactured libraries via electric resistivity and interfacial contact resistance measurements.

Abstract: We demonstrate an automatic materials design method using continuous representation of molecule and its atomic arrangement via a neural network algorithm. This method is applied to optimizing and predicting the HOMO-LUMO gap within the molecules composed of carbon, oxygen, nitrogen, fluorine, and hydrogen. Adopting the Quantum Machine 9 (QM9) dataset as a training dataset for the molecules, we first established a continuous representation of molecules in a latent space, then predicted molecules that have target values of the HOMO-LUMO gap. In the gap maximization calculation, the CF₄ with the largest gap value in the QM9 dataset was automatically found despite there is no a priori data for the gap. In the case of a target gap value of 0.10 hartree, we found a new molecule whose gap value is closer to 0.10 hartree than any other molecules in the QM9 dataset.

Abstract: In this paper, the optimal projection recognition (OPR) developed in our lab has been used to find the regularities of forming core-shell Co-Al Hydroxides superstructures.The criteria for predicting core-shell Co-Al Hydroxides superstructures can be obtained by using OPR method among different kinds of pattern recognition diagrams. The new samples predicted to be core-shell Co-Al Hydroxides superstructures were designed by using the inverse projection based on the OPR method. The predicted results agreed well with our experiments. Therefore, the work presented is very useful in the shape-controlled synthesis of core-shell Co-Al Hydroxides superstructures.

Abstract: This study deals with the paramount topic of sustainable and durable composite materials for repair of damaged existing bridge. Reinforced concrete is the most used composite system in structural design but, across several decades, it has shown some fragilities related to chemico-physical resistance. Durability improvement by means of innovative repair systems represent, therefore, a crucial economic parameter allowing a highly significant reduction of maintenance cost. A maintenance scenario is here simulated, considering a repair composite realized with a binary geopolymer binder, obtained by activating two industrial by-products, namely coal fly ash and blast furnace slag, in alkaline environment. Physico-mechanical characterization of geopolymer concrete is also performed, showing the suitability of this innovative repair system. In order to investigate the effectiveness of geopolymer, a 3D finite element model is developed in Sap2000 to represent the complex behavior of a full-scale Italian highway bridge. Numerical simulations are conducted by modeling the geopolymer concrete as a jacketing applied to the damaged piers. Results reveal that the designed repair system could increase shear capacity of bridge piers under seismic conditions, not neglecting the low cost of raw materials and the high durability of geopolymers.

Abstract: To Chinese market showcase of luxury, analyzes some problems existing in high-end showcase: the excessive pursuit of luxury but lack of connotation. At the same time, it is not very good to show luxury-collection's quality of beauty, the lack of modern, technology sense of luxury. On the basis, the methods of how to combine “the sense of luxury” with “high-end showcase design” were discussed: The implicit culture of Chinese Charm into the design, the image design of classical elements of China. The sense of high-quality material in details reflects the luxury. Overall lighting and color design. The sense of luxury comes from modern technology, etc. Hope to be able to offer some support to the design of Chinese high-end luxury showcase.

Abstract: Fe-based alloy is widely used for its good wear resistance and high performance-to-price ratio compared with other alloys. Laser cladding is a kind of valid method of metal surface modification, which has been successfully employed to modify the microstructure and/or composition of the near surface region to improve the wear, corrosion and oxidation resistance of a ferrite-based alloy component. In this paper, the recent research status in laser clad ferrite-based alloys is reviewed. The rules of designing laser cladding materials are introduced. The main problems and the solutions of the laser cladding materials application are analysized. The development tendency of laser cladding is forecast.

Abstract: In this paper, the optimal projection recognition (OPR) developed in our lab has been used to find the regularities of forming dendritic Co₃O₄ superstructures. The criteria for predicting dendritic Co3O4 superstructures can be obtained by using OPR method among different kinds of pattern recognition diagrams. The new samples predicted to be dendritic Co₃O₄ superstructures were designed by using the inverse projection based on the OPR method. The predicted results agreed well with our experiments. Therefore, the work presented is very useful not only inthe shape-controlled synthesis of dendritic Co₃O4 superstructures but also in materials design of other nanomaterials.

Abstract: This study presents a design process of ZrO2/Ti functionally graded thermal barrier coatings (FG TBCs) based on a mean-field nonlinear micromechanical approach developed by Tsukamoto [1], which takes into account the time-independent and dependent inelastic deformation, such as plasticity of metals, creep of metals and ceramics, and diffusional mass flow at the ceramic/metal interface. The effect of compositional gradations on micro-stress states in the FG TBCs has been examined. The suitable compositional gradations have been proposed for typical thermo-mechanical boundary conditions in terms of thermal-stress relaxations, thermal-shielding and light-weight characteristics.

Abstract: Our group focused on the preferential degree of biological apatite (BAp) c-axis, an important bone quality parameter based on the microstructural anisotropy in intact, pathological, and regenerated bones. The preferential degree of the BAp c-axis strongly depends on the bone position, in vivo stress distribution, bone growth, degree of pathology and regeneration, activity of bone cells, gene defect, etc. We attempted to challenge clarification of the BAp preferential alignment formation mechanism and control the degree of BAp orientation by using an anisotropic biomaterial design to develop suitable distribution of the BAp c-axis orientation.

Abstract: Design has traditionally involved selecting a suitable material for a given application. A materials design revolution is underway in which the classical materials selection approach is replaced by design of material microstructure or mesostructure to achieve certain performance requirements such as density, strength, ductility, conductivity, and so on. Often these multiple performance requirements are in conflict in terms of their demands on microstructure. Computational plasticity models play a key role in evaluating structure-property relations necessary to support simulation-based design of heterogeneous, multifunctional metals and alloys. We consider issues related to systems design of several classes of heterogeneous material systems that is robust against various sources of uncertainty. Randomness of microstructure is one such source, as is model idealization error and uncertainty of model parameters. An example is given for design of a four-phase reactive powder metal-metal oxide mixture for initiation of exothermic reactions under shock wave loading. Material attributes (e.g. volume fraction of phases) are designed to be robust against uncertainty due to random variation of microstructure. We close with some challenges to modeling of plasticity in support of design of deformation and damage-resistant microstructures.