Material research from the viewpoint of functional motifs
TLDR
In this paper , the role of functional motifs and their arrangement in materials, with representative examples, is presented, and the microscopic structures of these examples can be classified into six types on a length scale smaller than ∼10 nm with maximum subatomic resolution, i.e., crystal, magnetic, aperiodic, defect, local and electronic structures.Abstract:
Abstract As early as 2001, the need for the ‘functional motif theory’ was pointed out, to assist the rational design of functional materials. The properties of materials are determined by their functional motifs and how they are arranged in the materials. Uncovering functional motifs and their arrangements is crucial in understanding the properties of materials and rationally designing new materials of desired properties. The functional motifs of materials are the critical microstructural units (e.g. constituent components and building blocks) that play a decisive role in generating certain material functions, and can not be replaced with other structural units without the loss, or significant suppression, of relevant functions. The role of functional motifs and their arrangement in materials, with representative examples, is presented. The microscopic structures of these examples can be classified into six types on a length scale smaller than ∼10 nm with maximum subatomic resolution, i.e. crystal, magnetic, aperiodic, defect, local and electronic structures. Functional motif analysis can be employed in the function-oriented design of materials, as elucidated by taking infrared non-linear optical materials as an example. Machine learning is more efficient in predicting material properties and screening materials with high efficiency than high-throughput experimentation and high-throughput calculations. In order to extract functional motifs and find their quantitative relationships, the development of sufficiently reliable databases for material structures and properties is imperative.read more
Citations
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Broad transparency and wide band gap achieved in a magnetic infrared nonlinear optical chalcogenide by suppressing d-d transitions.
TL;DR: In this article , a new salt-inclusion sulfide [K3Cl][Mn2Ga6S12], which features a rare nanoporous [MnGa3S6]- framework with tunnels of inner diameter of 9.0 Å and possesses a broad transparency (0.39-25.0 μm).
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Ternary AGa5S8 (A = K, Rb, Cs): Promising infrared nonlinear optical materials rationally realized by “one-for-multiple substitution” strategy
TL;DR: In this paper , the one-for-multiple substitution strategy is applied on the diamond-like zinc-blende ZnS, and three new polar ternary crystals AGa5S8 (A = K, Rb and Cs) through the solid-state method.
Journal ArticleDOI
Sensitive structural motifs separately distributed in azide-based 3D EMOFs: A primary explosive with excellent initiation ability and enhanced stability
Yun-Fan Yan,Tianhua Xu,Fei Wen,Yu Zhang,H.Y. Bian,Baoyi Li,Ning-Ning Zhang,Fa-Kun Zheng,Guo-Cong Guo +8 more
TL;DR: Azide-based energetic metal−organic frameworks (EMOFs) with remarkable initiation capability can be expected to replace lead-based primers (lead azide, LA; lead styphnate, LS) as discussed by the authors .
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Achieving strong second harmonic generation response and wide band gap in a Hg-based material
TL;DR: A new Hg-based Infrared nonlinear optical (IR NLO) crystal, [Ba4Cl2][HgGa4S10] was synthesized based on the property-oriented structural design strategy as discussed by the authors .
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Chalcohalides: A Rising Type of Second‐Order Nonlinear Optical Materials
TL;DR: In this paper , the status of chalcohalides, including ternary chalcogenides, halides, and oxides, is discussed, as well as the development prospects for NLO chal co-halides.
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