Exploration of Chemical Space Through Automated Reasoning.

The vast size of composition space poses a significant challenge for materials chemistry: exhaustive enumeration of potentially interesting compositions is typically infeasible, hindering assessment of important criteria ranging from novelty and stability to cost and performance. We report a tool, Comgen, for the efficient exploration of composition space, which makes use of logical methods from computer science used for proving theorems. We demonstrate how these techniques, which have not previously been applied to materials discovery, can enable reasoning about scientific domain knowledge provided by human experts.

Statistically Derived Proxy Potentials Accelerate Geometry Optimization of Crystal Structures.

The crystal structures of known materials contain the information about the interatomic interactions that produced these stable compounds. Similar to the use of reported protein structures to extract effective interactions between amino acids, that has been a useful tool in protein structure prediction, we demonstrate how to use this statistical paradigm to learn the effective inter-atomic interactions in crystalline inorganic solids. By analyzing the reported crystallographic data for inorganic materials, we have constructed statistically derived proxy potentials (SPPs) that can be used to assess how realistic or unusual a computer-generated structure is compared to the reported experimental structures.

Optically Controlled Nano-Transducers Based on Cleaved Superlattices for Monitoring Gigahertz Surface Acoustic Vibrations.

Surface acoustic waves (SAWs) convey energy at subwavelength depths along surfaces. Using interdigital transducers (IDTs) and opto-acousto-optic transducers (OAOTs), researchers have harnessed coherent SAWs with nanosecond periods and micrometer localization depth for various applications. These applications include the sensing of small amount of materials deposited on surfaces, assessing surface roughness and defects, signal processing, light manipulation, charge carrier and exciton transportation, and the study of fundamental interactions with thermal phonons, photons, magnons, and more.

Time-domain Brillouin scattering for evaluation of materials interface inclination: Application to photoacoustic imaging of crystal destruction upon non-hydrostatic compression.

Time-domain Brillouin scattering (TDBS) is a developing technique for imaging/evaluation of materials, currently used in material science and biology. Three-dimensional imaging and characterization of polycrystalline materials has been recently reported, demonstrating evaluation of inclined material boundaries. Here, the TDBS technique is applied to monitor the destruction of a lithium niobate single crystal upon non-hydrostatic compression in a diamond anvil cell.

Time-domain Brillouin scattering theory for probe light and acoustic beams propagating at an angle and acousto-optic interaction at material interfaces.

A theory has been developed to interpret time-domain Brillouin scattering (TDBS) experiments involving coherent acoustic pulse (CAP) and light pulse beams propagating at an angle to each other. It predicts the influence of the directivity pattern of their acousto-optic interaction on TDBS signals when heterodyne detection of acoustically scattered light is in backward direction to incident light. The theory reveals relationships between the carrier frequency, amplitude and duration of acoustically induced "wave packets" in light transient reflectivity signals, and factors such as CAP duration, widths of light and sound beams, and their interaction angle.

Elastic moduli and refractive index of γ-GeN.

Germanium nitride, having cubic spinel structure, γ-GeN, is a wide band-gap semiconductor with a large exciton binding energy that exhibits high hardness, elastic moduli and elevated thermal stability up to approximately 700°C. Experimental data on its bulk and shear moduli ( and , respectively) are strongly limited, inconsistent and, thus, require verification. Moreover, earlier first-principles density functional calculations provided significantly scattering values but consistently predicted much higher than the so far available experimental value.

Coherent Phonons in van der Waals MoSe/WSe Heterobilayers.

The increasing role of two-dimensional (2D) devices requires the development of new techniques for ultrafast control of physical properties in 2D van der Waals (vdW) nanolayers. A special feature of heterobilayers assembled from vdW monolayers is femtosecond separation of photoexcited electrons and holes between the neighboring layers, resulting in the formation of Coulomb force. Using laser pulses, we generate a 0.

Optimality guarantees for crystal structure prediction.

Crystalline materials enable essential technologies, and their properties are determined by their structures. Crystal structure prediction can thus play a central part in the design of new functional materials. Researchers have developed efficient heuristics to identify structural minima on the potential energy surface.

Surface plasmon-based detection for picosecond ultrasonics in planar gold-dielectric layer geometries.

Longitudinal acoustic modes in planar thin gold films are excited and detected by a combination of ultrafast pump-probe photoacoustic spectroscopy and a surface plasmon resonance (SPR) technique. The resulting high sensitivity allows the detection of acoustic modes up to the 7th harmonic (258 GHz) with sub-pm amplitude sensing capabilities. This makes a comparison of damping times of individual modes possible.

Sound velocity mapping from GHz Brillouin oscillations in transparent materials by optical incidence from the side of the sample.

Time-domain Brillouin scattering (TDBS) is an all-optical experimental technique for investigating transparent materials based on laser picosecond ultrasonics. Its application ranges from imaging thin-films, polycrystalline materials and biological cells to physical properties such as residual stress, temperature gradients and nonlinear coherent nano-acoustic pulses. When the sample refractive index is spatially uniform and known in TDBS, analysis by windowed Fourier transforms allows one to depth-profile the sound velocity.

Ballistic dynamics of flexural thermal movements in a nanomembrane revealed with subatomic resolution.

Flexural oscillations of freestanding films, nanomembranes, and nanowires are attracting growing attention for their importance to the fundamental physical and optical properties and device applications of two-dimensional and nanostructured (meta)materials. Here, we report on the observation of short-time scale ballistic motion in the flexural mode of a nanomembrane cantilever, driven by thermal fluctuation of flexural phonons, including measurements of ballistic velocities and displacements performed with subatomic resolution, using a free electron edge-scattering technique. Within intervals <10 μs, the membrane moves ballistically at a constant velocity, typically ~300 μm/s, while Brownian-like dynamics emerge for longer observation periods.

Coherent Phononics of van der Waals Layers on Nanogratings.

Strain engineering can be used to control the physical properties of two-dimensional van der Waals (2D-vdW) crystals. Coherent phonons, which carry dynamical strain, could push strain engineering to control classical and quantum phenomena in the unexplored picosecond temporal and nanometer spatial regimes. This intriguing approach requires the use of coherent GHz and sub-THz 2D phonons.

Imaging of a Light-Induced Modification Process in Organo-Silica Films via Time-Domain Brillouin Scattering.

We applied time-domain Brillouin scattering (TDBS) for the characterization of porogen-based organosilicate glass (OGS) films deposited by spin-on-glass technology and cured under different conditions. Although the chemical composition and porosity measured by Fourier-transform infrared (FTIR) spectroscopy and ellipsometric porosimetry (EP) did not show significant differences between the films, remarkable differences between them were revealed by the temporal evolution of the Brillouin frequency (BF) shift of the probe light in the TDBS. The observed modification of the BF was a signature of the light-induced modification of the films in the process of the TDBS experiments.

Giant Photoelasticity of Polaritons for Detection of Coherent Phonons in a Superlattice with Quantum Sensitivity.

The functionality of phonon-based quantum devices largely depends on the efficiency of the interaction of phonons with other excitations. For phonon frequencies above 20 GHz, generation and detection of the phonon quanta can be monitored through photons. The photon-phonon interaction can be enormously strengthened by involving an intermediate resonant quasiparticle, e.

Evaluation of Optical and Acoustical Properties of BaSrTiO Thin Film Material Library via Conjugation of Picosecond Laser Ultrasonics with X-ray Diffraction, Energy Dispersive Spectroscopy, Electron Probe Micro Analysis, Scanning Electron and Atomic Force Microscopies.

Wide-range continuous spatial variation of the film composition in lateral compositionally graded epitaxial films requires the development of high throughput measurement techniques for their local and non-destructive characterization with the highest possible spatial resolution. Here we report on the first application of the picosecond laser ultrasonics (PLU) technique for the evaluation of acoustical and optical parameters of lateral compositionally graded film, the BaSrTiO (0 ≤ x ≤ 1) material library. The film was not dedicatedly prepared for its opto-acousto-optic evaluation by PLU, exhibiting significant lateral variations in thickness and surface roughness.

Glass transition of nanometric polymer films probed by picosecond ultrasonics.

The possibility to measure the glass transition temperature in poly(methyl methacrylate) (PMMA) films by picosecond ultrasonics with thicknesses ranging from 458 nm to 32 nm is demonstrated. A shift of the longitudinal acoustic eigenmodes towards lower frequencies with temperature is observed accompanied by a change in the temperature-frequency slopes at the glass transition temperature. The contributions to the frequency shift from changes in film thickness and sound velocity are discussed and the latter is extracted below the glass transition temperature.

Laser ultrasonics in a multilayer structure: Semi-analytic model and simulated examples.

Laser-generated elastic waves have been the subject of numerous experimental, theoretical, and numerical studies to describe the opto-acoustic generation process, involving electromagnetic, thermal, and elastic fields and their couplings in matter. Among the numerical methods for solving this multiphysical problem, the semi-analytic approach is one of the most relevant for obtaining fast and accurate results, when analytic solutions exist. In this paper, a multilayer model is proposed to successively solve electromagnetic, thermal, and elastodynamic problems.

Laser ultrasonics in a multilayer structure: Plane wave synthesis and inverse problem for nondestructive evaluation of adhesive bondings.

A laser ultrasonic method is proposed for the nondestructive evaluation of bonded assemblies based on the analysis of elastic plane waves reflected from the bonding interface. Plane waves are numerically synthesized from experimentally detected cylindrical waves. Several angles of incidence with respect to the bonding interface are achieved by varying the delay in the synthesis step.

Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry.

The selection of the elements to combine delimits the possible outcomes of synthetic chemistry because it determines the range of compositions and structures, and thus properties, that can arise. For example, in the solid state, the elemental components of a phase field will determine the likelihood of finding a new crystalline material. Researchers make these choices based on their understanding of chemical structure and bonding.

Photoacoustic 3-D imaging of polycrystalline microstructure improved with transverse acoustic waves.

Non-invasive fast imaging of grain microstructure of polycrystalline ceria with sub-micrometric spatial resolution is performed via time-domain Brillouin scattering. The propagation of a nanoacoustic pulse is monitored down to 8 μm deep in a 30 × 30 μm area. Grains boundaries are reconstructed in three-dimensions via a two-step processing method, relying on the wavelet synchro-squeezed transform and the alphashape algorithm.

Gigahertz Optomechanical Photon-Phonon Transduction between Nanostructure Lines.

High-frequency surface phonons have a myriad of applications in telecommunications and sensing, but their generation and detection have often been limited to transducers occupying micron-scale regions because of the use of two-dimensional transducer arrays. Here, by means of transient reflection spectroscopy we experimentally demonstrate optically coupled nanolocalized gigahertz surface phonon transduction based on a gold nanowire emitter arranged parallel to linear gold nanorod receiver arrays, that is, quasi-one-dimensional emitter-receivers. We investigate the response up to 10 GHz of these individual optoacoustic and acousto-optic transducers, respectively, by exploiting plasmon-polariton longitudinal resonances of the nanorods.

Doppler backscattering diagnostic with dual homodyne detection on the Globus-M compact spherical tokamak.

This article considers a four-frequency microwave Doppler backscattering (DBS) system in the compact spherical tokamak Globus-M. The hardware was adequate for the purposes of studying the peripheral plasma in the tokamak. The multichannel DBS system is based on duplication of a dual homodyne detection circuit for four incident Ka-band frequencies.

Protected Long-Distance Guiding of Hypersound Underneath a Nanocorrugated Surface.

In nanoscale communications, high-frequency surface acoustic waves are becoming effective data carriers and encoders. On-chip communications require acoustic wave propagation along nanocorrugated surfaces which strongly scatter traditional Rayleigh waves. Here, we propose the delivery of information using subsurface acoustic waves with hypersound frequencies of ∼20 GHz, which is a nanoscale analogue of subsurface sound waves in the ocean.