材料科学
The bond-valence model is a standard way to estimate bond strengths in crystals, but its exponential dependence on bond length has lacked a derivation from a specific physical interaction. We show that this form emerges as the leading-order…
Ta$_{3}$N$_{5}$ is among the most intensively studied photoanode materials for solar-driven water oxidation, yet its performance often remains limited by short carrier lifetimes and defect mediated recombination. Although transient…
Predictive simulation of electrochemical interfaces requires atomistic models that capture reactive bond rearrangements, long-range electrostatics, and charge distributions reflecting the electronic distinctness of electrode and…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
The mixed alkali or mixed mobile ion effect in glasses manifests itself by strong nonlinear variations of ionic transport properties upon mixing of different types of mobile ions. We develop a theory for this effect based on thermally…
Shallow nanoindentation enables mechanical characterization of thin films, individual phases and other volume-constrained materials, but measured hardness is often inflated by the indentation size effect (ISE), contact-area errors and…
We have developed a novel BEDT-TTF-based organic conductor, $\kappa$-(BEDT-TTF)$_2 m$-HOOCC$_6$H$_4$SO$_3$ ($\kappa$-$m$-SBA), and propose it as a candidate for altermagnet. Tight-binding band calculations of $\kappa$-$m$-SBA provide a…
We discuss modulation phasons as a possible source of unusual elastic behavior of five-layer modulated (10\,M) martensite of the Ni-Mn-Ga shape memory alloy. This material exhibits anomalous macroscopic shear compliance along specific…
We develop a coarse-grained theoretical description of the macroscopic emergent electric field generated by phonon-coupled lattice deformations in the breathing and rotational dynamics of a skyrmion lattice under microwave excitation. The…
MAX phases (M$_{n+1}$AX$_n$), precursors to MXenes, span a vast compositional space, motivating efficient computational screening for synthesisable candidates. We employ CrystaLLM$-\pi$, a large language model fine-tuned on 6,179 double…
While machine-learned interatomic potentials (MLIPs) accelerate phonon dispersion calculations, merely identifying dynamical instabilities in computationally predicted materials is insufficient; automated pathways to resolve them are…
Piezoelectricity is a technologically important property of certain insulators in which mechanical strain induces an electrical polarization. However, the rate at which a piezoelectric response can be established over a macroscopic volume…
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…