Materials Science
Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties prior to experimental validation. Despite their impact, the…
The "high-entropy" paradigm has been applied to a central challenge in materials science, the design of new functional materials with enhanced performance for targeted applications, with some notable successes over the last twenty years.…
The time-dependent diffusion spreadability $\mathcal{S}(t)$ is a powerful dynamical probe of the microstructure of two-phase heterogeneous media across length scales [Torquato, S., \emph{Phys. Rev. E.}, 104 054102 (2021)]. It has been shown…
A key problem of solid mechanics is the identification of the constitutive law of a material, that is, the relation between strain and stress. Machine learning has lead to considerable advances in this field lately. Here we introduce…
Polylactic acid (PLA) nanofibrous networks have gained substantial interest across various engineering and scientific disciplines, such as tissue engineering, drug delivery, and filtration, due to their unique and multifunctional…
Lithium (Li) plating on graphite is a significant degradation mechanism in Li-ion batteries. While numerous experimental techniques have been used to study Li plating in laboratory cells, investigations of commercial high-energy cells often…
The S=2 Heisenberg antiferromagnet on the orthogonal dimer lattice is studied. The edges of the exact dimer and Neel-ordered phases in the ground state of the system are examined by the numerical diagonalization method. Our present results…
Predicting how organic molecules adsorb, assemble, and interact on metal surfaces is central to surface chemistry and molecular electronics, particularly in the context of interpreting high-resolution scanning probe microscopy. Yet, the…
Accurate prediction of materials phase diagrams from first principles remains a central challenge in computational materials science. Machine-learning interatomic potentials can provide near-DFT accuracy at a fraction of the cost, but their…
Arranging the stacking orders of A-type antiferromagnetic (A-AFM) bilayers offers a practical pathway to realizing two-dimensional altermagnets. Previous proposals, however, rely on stringent symmetry constraints, including layer groups and…
Numerical simulations of muon spin relaxation ($\mu$SR) in ion diffusion were performed using the {\sl extended} Kubo-Toyabe (KT) relaxation function $G_z^{\rm EA}(t)$ that incorporates an Edwards-Anderson type autocorrelation function for…
Plastic inorganic semiconductors are promising candidates for high performance stable flexible electronics. Germanium based chalcogenide materials are well known for excellent semiconducting properties, specifically superior carrier…
The discovery of colossal barocaloric effects in neopentyl glycol (NPG) makes plastic crystals promising candidates for solid-state refrigerants with lower environmental impact than vapour compression fluids. Optimising operational…
Energy transfer (ET) is a dipole-dipole interaction, mediated by the virtual photon. Traditionally, ET happens from the higher (donor) to lower bandgap (acceptor) material. However, in some rare instances, ET can happen from the…
The interplay of topological band structures and electronic correlations may lead to novel quantum phenomena with potential applications. First-principles calculations are critical for guiding experimental discoveries and interpretations,…
Polymer electrolytes are critical for safe, high-energy-density solid-state batteries, yet discovering candidates that balance high ionic conductivity with high transference numbers remains a significant challenge. In this work, we develop…
To advance the understanding of microstructural evolution behavior in Mg-rare earth alloys, the effect of yttrium (Y) addition on static recrystallization and grain growth in Mg alloys was systematically investigated in extruded Mg-1wt.%Y…
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior regions. Efficiently identifying low-energy configurations…
Epitaxial single-crystalline CsPbBr3 perovskite films on mica, prepared ex-situ, are explored using a low-temperature scanning tunneling microscope (STM) by probing the unoccupied electronic states of their surface in ultra-high vacuum…
Chiral phonons have been identified in several chiral crystals, primarily in those with trigonal symmetry and threefold screw axes. In this study, chiral phonons in CrSi$_2$, a chiral crystal with a sixfold helical structure, were…