材料科学
Understanding grain-boundary mobility during spark plasma sintering can enable microstructure control in high-entropy carbides, yet quantitative grain-growth kinetics remain scarce. In this work, grain growth kinetics and densification…
Based on first-principles calculations combined with theoretical analysis, we identify a family of monolayer chromium-based group-IV chalcogenides as a new class of two-dimensional (2D) magnetic higher-order topological insulators (HOTIs).…
While the high oxidation states in heavy alkali fluorides (Cs, Ba, Ra) have been attributed to a pressure-driven upshift of energy level of inner p states, this route is largely ineffective for Rb because its smaller ionic radius suppresses…
Understanding the structures and energetics of nanovoid-solute complexes is essential for elucidating the coupled evolution of defects in metals. Yet their vast and complex configurational space poses a major challenge to conventional…
Periodic boundary conditions (PBCs) for computing magnetic fields in repeating magnetic structures, e.g. in micromagnetic simulations, are typically imposed using the quasi periodic macrogeometry approach, where many copies of the simulated…
We report on the high-pressure synthesis of a CrS$_2$ phase in the form of single-crystalline nanorods. A structural refinement of Precession Electron Diffraction Tomography data confirms the nominal CrS$_2$ composition and unveils a…
We identify a nonequilibrium route for generating altermagnetic spin splitting in antiferromagnet by ultrafast light. Unlike existing strategies, this route does not require relativistic angular-momentum transfer, static symmetry breaking,…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
Photonic computing using chalcogenide phase-change materials (PCMs) is under active development for energy-efficient artificial intelligence (AI) applications. A key requirement is to enable as many optically programmable levels per device…
The Coulomb potential at an interior ion in a finite crystal of size $p$ is given by a linear superposition of contributions from displacement vectors ${\mathbf r}=(x,y,z)$ to its neighbors. This additive structure underlies universal…
We continue the development of a method to accurately and efficiently identify the constitutive behavior of complex materials through full-field observations that we started in Akerson, Rajan and Bhattacharya (2024). We formulate the…
The synthesis and characterization, along with the resulting properties, of fully dense \((\mathrm{Cr, Mo, Ta, V, W})\mathrm{C}\) high-entropy carbide ceramics were studied. The ceramics were synthesized from metal oxide and carbon powders…
Continuum dislocation dynamics (CDD) has become the state-of-the-art theoretical approach for mesoscale dislocation plasticity of metals. Within this approach, there are multiple CDD theories that can all be derived from the principles of…
Two-dimensional (2D) magnets host a wide range of exotic magnetic textures, whose low-energy excitations and finite-temperature properties are typically described by effective spin models based on Heisenberg-like Hamiltonians. A key…
We develop a unified theory for the nonadiabatic wave-packet dynamics of Bloch electrons subject to slowly varying spatial and temporal perturbations. Extending the conventional wave-packet ansatz to include interband contributions, we…
Recent studies have drawn growing attention on non-relativistic odd-parity magnetism in the wake of altermagnets. Nevertheless, odd-parity spin splitting is often believed to appear in non-collinear magnetic configurations. Here, using…
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlation (XC) energy functional. The r$^2$SCAN, meta-generalized…
The manganese pnictide CaMn$_2$Bi$_2$, with Mn atoms arranged in a puckered honeycomb structure, exhibits narrow-gap antiferromagnetism, and it is currently a promising candidate for the study of complex electronic and magnetic phenomena,…
We add the magnetic degrees of freedom to the widely used Gaussian Approximation Potential of machine learning (ML) and present a model that describes the potential energy surface of a crystal based on the atomic coordinates as well as…
Elucidating the emergence of long-range magnetic ordering from its precursor short-range magnetic ordering (SRMO) in two-dimensional van der Waals materials holds profound implications for fundamental research and technological…