In the light of recent developments in computer technology, a promising and efficient way to design a material with a desired property would be to solve the inverse problem: use a physical property to predict structure. Here, we discuss the basic idea and mathematical foundation of the inverse approach, and proposed strategies for its utilization in the design of materials over nano‐ to macro‐scales. At the nano‐scale, analyzed strategies include scanning of a high‐dimensional space of chemical compounds for those compounds that have a targeted property, and identification of correlations in large databases of materials. However, unlike utilization of inverse approach at nano‐scale where full structural information ‐ atoms and their positions‐ is linked to targeted properties, at the meso‐ and macro‐scale, only partial structural information, manifested via structural motifs or representative volume elements, is available. We discuss the role of partial structural information in the inverse approach to the design of materials at those scales. Risks and limitations of the inverse approach are analyzed and dependence of the approach on factors such as structure parametrization, approximations in theoretical models, and feedback from structural characterization, is addressed.
Single-crystal mullite nanobelts were prepared by a simple sol-gel method using WO3 as additive, and nanobelts were straight and uniform with width of 200 nm and length of 3~4 μm. The as-prepared products were characterized with XRD, SEM and TEM and the nanobelt formation mechanism was also discussed. The interphase of aluminium tungstate acted as seed crystals or epitaxial templates during the formation of nanobelts. The further experiments showed that there was a strong correlation between the formation of nanobelts and the presence of WO3. 相似文献
使用Ce(NO3)3·6H2O为前驱物,采用水热合成法和溶胶凝胶法分别制备了不同形貌的CeO2纳米晶体(纳米带和球形颗粒).通过XRD、SEM和TEM技术表征了材料的相成分、微结构和形貌.将样品制备成湿度传感器后对传感器性能进行了测试,结果表明:具有纳米带形貌的样品所制备的传感器展示了良好的传感性能,其响应-回复时间分别为7 s 和7 s(在15;~95;湿度范围内),最大迟滞为4;,这些性能都要好于球形颗粒所制备的样品.其主要原因是纳米带样品具有较大的比表面积. 相似文献
Ultralong beltlike nanostructures was successfully synthesized for V6O13 crystal by a hydrothermal route. The products are characterized by means of X-ray powder diffraction, transmission electron microscopy and high-resolution transmission electron microscopy. The experimental results give the evidence that the V6O13 nanobelts are pure, structurally uniform and single crystalline, with typical widths of 50 to 300 nm and lengths of up to a few millimeters. 相似文献
Ultrathin VO_2 nanobelts with rough alignment features are prepared on the induction layer-coated substrates by an ethylenediaminetetraacetic acid(EDTA)-mediated hydrothermal process. EDTA acts as a chelating reagent and capping agent to facilitate the one-dimensional(1D) preferential growth of ultrathin VO_2 nanobelts with high crystallinities and good uniformities. The annealed induction layer and concentration of EDTA are found to play crucial roles in the formation of aligned and ultrathin nanobelts. Variation in EDTA concentration can change the VO_2 morphology of ultrathin nanobelts into that of thick nanoplates. Mild annealing of ultrathin VO_2 nanobelts at 350℃ in air results in the formation of V_2O_5 nanobelts with a nearly unchanged ultrathin structure. The nucleation and growth mechanism involved in the formations of nanobelts and nanoplates are proposed. The ethanol gas sensing properties of the V_2O_5 nanobelt networks-based sensor are investigated in a temperature range from 100℃ to 300℃ over ethanol concentrations ranging from 3 ppm to 500 ppm.The results indicate that the V_2O_5 nanobelt network sensor exhibits high sensitivity, good reversibility, and fast responserecovery characteristics with an optimal working temperature of 250℃. 相似文献