Related papers: Material Descriptors for the Discovery of Efficien…
Thermoelectric materials intrigue much interest due to their wide range of application such as power generators and refrigerators. The efficiency of thermoelectric materials is quantified by the figure of merit, and a figure greater than…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We introduce Effective Atom Theory (EAT), a framework that transforms combinatorial materials design into a smooth, gradient-driven optimization within density functional theory (DFT). Atoms are represented as probabilistic mixtures of…
Rapid progress in aberration corrected electron microscopy necessitates development of robust methods for the identification of phases, ferroic variants, and other pertinent aspects of materials structure from imaging data. While…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
Thermoelectric (TE) air cooling is a solid-state technology that has the potential to replace conventional vapor compression-based air conditioning. In this paper, we present a detailed system-level modeling for thermoelectric air…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
Half-Heuslers are a promising family for thermoelectric (TE) applications, yet only a small fraction of their potential chemistries has been experimentally explored. In this work, we introduce a distinct computational high-throughput…
The discovery of new energetic materials is critical for advancing technologies from defense to private industry. However, experimental approaches remain slow and expensive while computational alternatives require accurate material property…
We present a data-driven approach for accelerating the discovery of high-performance CoSb$_3$-based skutterudites by curating a comprehensive dataset of compositions with various filler elements from over 300 research articles. Leveraging…
Composite materials/structures are advancing in product efficiency, cost-effectiveness and the development of superior specific properties. There are increasing demands in their applications to load-carrying structures in aerospace, wind…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
We present a combined experimental and computational methodology for the discovery of new materials. Density functional theory (DFT) formation energy calculations allow us to predict the stability of various hypothetical structures. We…
Superconducting properties of a material, such as electron-electron interactions and the critical temperature of superconducting transition can be expressed via the effective dielectric response function of the material. Such a description…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…
Thermoelectric (TE) generators can directly convert heat into electricity, but their performance is often constrained by limited temperature gradients. Here it is shown that width-modulated metamaterials with constrictions and expansions…
Band convergence is an effective strategy to improve the thermoelectric performance of complex bandstructure thermoelectric materials. Half-Heuslers are good candidates for band convergence studies because they have multiple bands near the…
In the 21st century, many technology fields have become reliant on advancements in process automation. We have seen dramatic growth in areas and industries that have successfully implemented a high level of automation. In drug discovery,…
Dual-energy X-ray Computed Tomography (DECT) constitutes an advanced technology which enables automatic decomposition of materials in clinical images without manual segmentation using the dependency of the X-ray linear attenuation with…