Materials Science
Sliding ferroelectricity in bilayer hexagonal boron nitride (h-BN) offers compelling prospects for next-generation non-volatile memory, yet the atomistic dynamics of electric-field-driven polarization switching remain poorly understood.…
Non-equilibrium energy dissipation in multi-shell swift-ion/matter systems remains a fundamental yet incompletely understood problem, with electronic stopping power $\mathcal{S}_\text{e}$ as a relevant observable for electronic friction.…
Thin liquid films exhibit rich instability and rupture dynamics that critically impact coating performance across many applications. In this work, we use the lattice Boltzmann method (LBM) simulations within a lubrication-theory framework…
Chalcogenide phase-change materials (PCMs) are important for nonvolatile memory and reconfigurable photonic technologies. The GeTe-Sb2Te3 mixture system, commonly referred to as GST, is the most well-known PCM family, but new PCMs are…
Developing scalable and environmentally benign anticorrosion coatings is critical for protecting steel infrastructure in chloride-rich environments. Here, a nacre-inspired multilayer epoxy coating reinforced with four MXene systems is…
Ternary Zintl phosphides are promising light-absorbing semiconductors for thin-film optoelectronic applications, but strategies for controlling their microstructure and optoelectronic quality remain underexplored. Here, we report the…
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single step process. While this process also benefits…
The compound SrNi$_2$P$_2$ can exhibit multiple crystal structures with no P-P pairs bonded (uncollapsed tetragonal, or ucT, state), with one-third of the P-P pairs bonded (one-third collapsed orthorhombic, or tcO, state), or with all P-P…
The FAIR principles have transformed how computational data and workflows are shared in materials research, yet existing repositories can only serve pre-computed entries -- broad coverage is perpetually incomplete and cannot adapt to new…
Ga2O3 thin films were deposited by reactive magnetron sputtering from a liquid gallium target. The influence of deposition temperature, substrate type, and discharge parameters on the structural and electrical properties was systematically…
Accurate knowledge of the atomistic transition pathways in materials and material surfaces is crucial for many material science problems. However, conventional simulation techniques used to find these transitions are extremely…
Heterogeneous nucleation from defects dominates the electric field required for polarization switching of ferroelectrics. Here, we consider the switching of a nominally non-switchable polar thin film of AlN due to the proximity effect…
Low-temperature plasma processing is a promising technique for tailoring transition metal dichalcogenides (TMDs). For chalcogen substitution processing, a key challenge is to identify the ion energy window that enables selective chalcogen…
Transient grating spectroscopy (TGS) is a material characterization technique based on laser-induced thermoelastic excitation of thermal and acoustic gratings. On opaque samples, these gratings are dynamic surface displacements that reflect…
We present a comprehensive first-principles investigation of carbon self-interstitial defects in diamond, ranging from mono- to hexa-interstitial complexes. By quantum mechanical density functional theory, empowered by interatomic potential…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
Angle-resolved photoemission spectroscopy is a powerful experimental technique for studying anisotropic many-body interactions through the electron spectral function. Existing attempts to decompose the spectral function into non-interacting…
The design of shape memory alloys (SMAs) with high transformation temperatures and large mechanical work output remains a longstanding challenge in functional materials engineering. Here, we introduce a data-driven framework based on…
It is known that swift heavy ion (SHI) irradiation at temperatures below $\sim$1000 K does not cause structural damage in the bulk SiC. However, the effect of the SiC film thickness on the formation and structure of SHI tracks over a wide…
Lightweight, high-strength structural materials are component enablers in transportation and aerospace, reducing carbon footprints and enhancing fuel efficiency. Cast aluminium alloys, mainly based on eutectic compositions, make up 85% of…