One of the most exciting tools that have entered the material science toolbox in recent years is machine learning. This collection of statistical methods has already proved to be capable of considerably speeding up both fundamental and applied research. At present, we are witnessing an explosion of works that develop and apply machine learning to solid-state systems. We provide a comprehensive overview and analysis of the most recent research in this topic. As a starting point, we introduce machine learning principles, algorithms, descriptors, and databases in materials science. We continue with the description of different machine learning approaches for the discovery of stable materials and the prediction of their crystal structure. Then we discuss research in numerous quantitative structure–property relationships and various approaches for the replacement of first-principle methods by machine learning. We review how active learning and surrogate-based optimization can be applied to improve the rational design process and related examples of applications. Two major questions are always the interpretability of and the physical understanding gained from machine learning models. We consider therefore the different facets of interpretability and their importance in materials science. Finally, we propose solutions and future research paths for various challenges in computational materials science.

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Recent advances and applications of machine learning in solid-state materials science

Sources and systems for far-infrared or terahertz (1 THz = 10(12) Hz) radiation have received extensive attention in recent years, with applications in sensing, imaging and spectroscopy. Terahertz radiation bridges the gap between the microwave and optical regimes, and offers significant scientific and technological potential in many fields. However, waveguiding in this intermediate spectral region still remains a challenge. Neither conventional metal waveguides for microwave radiation, nor dielectric fibres for visible and near-infrared radiation can be used to guide terahertz waves over a long distance, owing to the high loss from the finite conductivity of metals or the high absorption coefficient of dielectric materials in this spectral range. Furthermore, the extensive use of broadband pulses in the terahertz regime imposes an additional constraint of low dispersion, which is necessary for compatibility with spectroscopic applications. Here we show how a simple waveguide, namely a bare metal wire, can be used to transport terahertz pulses with virtually no dispersion, low attenuation, and with remarkable structural simplicity. As an example of this new waveguiding structure, we demonstrate an endoscope for terahertz pulses.

Metal wires for terahertz wave guiding

The aim of this review is to offer an overview of the evolution in the use of different anchors (supports) for the immobilisation of a semiconductor photocatalyst, which is titanium dioxide (TiO2). Several supports and immobilisation techniques that are commonly used for the removal of contaminants in wastewater are discussed. Generally, the immobilisation of a photocatalyst onto supporting material has largely been carried out via one of two major routes; physical (the thermal treatment method) route or chemical (the sol–gel method, chemical vapour deposition, electrodeposition, etc.) route. The benefits and drawbacks of various immobilisation techniques to obtain a high surface area TiO2 support are also discussed.

/pdf/immobilisation-of-titanium-dioxide-onto-supporting-materials-2rs0l3378p.pdf

Immobilisation of titanium dioxide onto supporting materials in heterogeneous photocatalysis: A review

The fundamental mechanisms of solid lubrication are reviewed with examples from well-known solid lubricants like the transition metal dichalcogenides and diamond-like carbon families of coatings. Solid lubricants are applied either as surface coatings or as fillers in self-lubricating composites. Tribological (friction and wear) contacts with solid lubricant coatings typically result in transfer of a thin layer of material from the surface of the coating to the counterface, commonly known as a transfer film or tribofilm. The wear surfaces can exhibit different chemistry, microstructure, and crystallographic texture from those of the bulk coating due to surface chemical reactions with the surrounding environment. As a result, solid lubricant coatings that give extremely low friction and long wear life in one environment can fail to do so in a different environment. Most solid lubricants exhibit non-Amontonian friction behavior with friction coefficients decreasing with increasing contact stress. The main mechanism responsible for low friction is typically governed by interfacial sliding between the worn coating and the transfer film. Strategies are discussed for the design of novel coating architectures to adapt to varying environments.

Solid lubricants: a review

Laser deposition of polymer and biomaterial films.

We demonstrate the construction of reasonably long and non-polarization changing photonic fiber waveguide using Teflon which is a readily available and highly flexible material. Due to its relatively low loss coefficient, the possibility of preparing longer photonic fiber waveguide, which has the potential of guiding intense THz radiation, can be easily attained.

https://iopscience.iop.org/article/10.1143/JJAP.43.L317/pdf

Teflon Photonic Crystal Fiber as Terahertz Waveguide

ZnO thin films have been produced by reactive sputtering with different oxygen contents in the sputtering gas. As a result of transmission electronic microscopy observation, each film consist of two layers: an interfacial layer close to the substrate, with a thickness of about 200 nm, composed of very fine crystal grains and an upper layer above the interfacial layer, composed of column-shaped grains aligned along the out-plane direction. The grain diameter ranges from 35 to 100 nm depending on the oxygen partial pressure. The in-plane and out-plane thermal conductivity have been measured at room temperature. The out-plane thermal conductivity of the interfacial layer is 2.3 W m−1 K−1, independent on the oxygen partial pressure. The out-plane thermal conductivity of the upper layer is 5.4, 7.1, and 4.0 W m−1 K−1, and the in-plane thermal conductivity 4.86, 6.01, and 2.66 W m−1 K−1, for the O2 30%, 60%, and 90% ZnO film, respectively. Both out-plane and in-plane thermal conductivity decrease with the decre...

Thermal conductivity of ZnO thin film produced by reactive sputtering

We deposit Au films on single crystal sapphire substrates by sputtering and evaporation methods. The microstructure characteristics such as crystal textures, grain sizes, and fraction of contacted area of the films are examined by x-ray diffraction and transmission electron microscopy. The sputtered films have an average grain size of about 200 nm and perfectly attach to the substrates; the as-evaporated films partially attach to the substrate; the grain size varies from 10 to 30 nm, and after annealing, increases to 50 nm. Au2Al phase is observed in the annealed samples. The interfacial thermal resistance is measured by a frequency domain thermoreflectance method. The thermal resistance of the sputtered Au/sapphire interfaces is 35.5×10−9 m2 K W−1, and those of the evaporated samples are up to three times as large as this value. The change in interfacial thermal resistance is explained by the effect of detachment using a parallel arranged thermal resistance model, the effect of grain size, and the influe...

Effect of microstructure on Au/sapphire interfacial thermal resistance

Control of p-type and n-type thermoelectric properties of bismuth telluride thin films by combinatorial sputter coating technology

We investigated phonons with long mean free paths (MFPs) in amorphous Si (a-Si) and amorphous Ge (a-Ge). The thermal conductivity of a-Si and a-Ge thin films prepared by magnetron sputtering was found to depend on film thickness and deposition temperature. From the film thickness dependence, we conclude that phonons with MFPs longer than 100 nm contribute to heat transport in a-Si and a-Ge. Also, as deposition temperature was increased, phonons with MFPs ranging from 100 to 250 nm in a-Si and from 15 to 250 nm in a-Ge increased.

Masahiro Goto

Papers

Teflon Photonic Crystal Fiber as Terahertz Waveguide

Thermal conductivity of ZnO thin film produced by reactive sputtering

Effect of microstructure on Au/sapphire interfacial thermal resistance

Control of p-type and n-type thermoelectric properties of bismuth telluride thin films by combinatorial sputter coating technology

Phonons with long mean free paths in a-Si and a-Ge