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Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Glasses are amorphous solids, in the sense that they display elastic behaviour. In crystals, elasticity is associated with phonons, quantized sound-wave excitations. Phonon-like excitations exist also in glasses at very high frequencies…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
The effect of pressure on the zone-center optical phonon modes and the elastic properties of hafnium has been studied by both experimental (Raman scattering) and theoretical (DFT) approaches. It was found an anomaly dependence of the phonon…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
The removal of leaked radioactive iodine isotopes in humid environments holds significant importance in nuclear waste management and nuclear accident mitigation. In this study, high-throughput computational screening and machine learning…
We investigate the acoustical properties of uncompressed and compressed open-celled aluminum metal foams fabricated using a directional solidification foaming process. We compressed the fabricated foams using a hydraulic press to different…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
Connectedness and applied stress strongly affect elasticity in solids. In various amorphous solids, mechanical stability can be lost either by reducing connectedness or by increasing pressure. We present an effective medium theory of…
Information over the phonon band structure is crucial to predicting many thermodynamic properties of materials, such as thermal transport coefficients. Highly accurate phonon dispersion curves can be, in principle, calculated in the…
Glasses show vibrational properties that are markedly different to those of crystals which are known as phonons. For example, excess low-frequency modes (the so-called boson peak), vibrational localization, and strong scattering of phonons…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
Metal-organic frameworks (MOFs) have emerged as promising materials for various applications due to their unique structural properties and versatile functionalities. This study presents a comprehensive investigation of machine learning…
Understanding the electrical and thermal transport properties of materials is critical to the design of electronics, sensors and energy conversion devices. Computational modeling can accurately predict materials properties but, in order to…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Opto-mechano-fluidic resonators (OMFRs) are a new platform for high-throughput sensing of the mechanical properties of freely flowing microparticles in arbitrary media. Experimental extraction of OMFR mode shapes, especially the acoustic…
Metal organic framework (MOF) materials have attracted a lot of attention due to their numerous applications in fields such as hydrogen storage, carbon capture, and gas sequestration. In all these applications, van der Waals forces dominate…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…