材料科学
Fully autonomous science has long been a defining ambition for artificial intelligence in materials discovery, yet its realization requires more than automating isolated calculations. In computational catalysis, a system autonomously…
Altermagnets are characterized by anisotropic band/spin splittings in momentum space, dictated by their spin-space group symmetries. However, the real-space modulations of altermagnetism are often neglected and have not been explored…
Conventional approaches for modulating thermal conductivity usually rely on structural modifications and therefore cannot achieve reversible in situ regulation. Targeted phonon excitation has recently emerged as a promising strategy for…
Studies of excitonic transport in transition metal dichalcogenide monolayers have attracted increasing interest in recent years in order to develop nano-optoelectronic devices made with 2D materials. These studies began with low to moderate…
Altermagnetic materials, especially RuO$_2$, have recently attracted considerable attention for their unique magnetic properties and energy-efficient spintronic applications. However, recent experimental studies have reported highly…
The negatively charged nitrogen-vacancy center is a leading quantum platform due to its excellent spin coherence and stable interactions. Understanding its ultrafast dynamics is crucial for quantum applications but presents significant…
We introduce a machine-learning framework termed coarse-grained all-atom force field (CGAA-FF), which incorporates coarse-grained message passing within an all-atom force field using equivariant nature of graph models. The CGAA-FF model…
Understanding the mechanism of structural phase transitions in rare-earth elements is a fundamental challenge in condensed matter physics, with significant implications for materials science applications. In this study, we present a…
Ionic conduction in crystalline solids is conventionally understood to proceed via atomic-scale defects such as vacancies or interstitials. Here, by addressing the long-standing structural ambiguity of high-temperature tetragonal tantalum…
Hexagonal germanium polytypes have emerged as promising direct-gap semiconductors for silicon-integrated optoelectronics, yet their optical properties remain largely unexplored beyond the well-studied 2H phase. We present a comprehensive…
The precise atomic-scale structure around Eu$^{2+}$ activators in the $\beta$-Si$_{6-z}$Al$_z$O$_z$N$_{8-z}$:Eu$^{2+}$ commercial green phosphor remains elusive. We use the first-principles $\Delta$SCF excited-state method, embedding of the…
Thermochemical energy storage (TCES) in oxide perovskites relies on reversible oxygen vacancy formation, and computational high-throughput screening of candidate materials has predominantly used the single oxygen vacancy formation energy…
We explore how the thermodynamic properties and dynamics of a self-interstitial prismatic dislocation loop are affected by microscopic-scale variations in its geometric configuration, an aspect that rarely received attention in literature.…
High-entropy alloys (HEAs) are known for superb combination of performance attributes, making them ideal for advanced applications, e.g., nuclear engineering. The concept of cobalt-free HEAs aims to mitigate concerns about cobalt's…
The family of noncentrosymmetric rare-earth germanides RGaGe (R = Ce, Pr, Nd) provides a rich materials platform to explore the intertwined physics of strong magnetism, electronic correlations, and topological band structures. Through a…
Magnetic MAX phases are nanolaminated metals that combine ceramic-like thermal and mechanical stability with peculiar magnetic ordering, making them attractive for thin-film optoelectronics and spintronics. However, their magnetization…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We propose a minimal nonlinear closure ODE for the dynamic active-area factor of a battery interface and show that it exhibits a saddle-node bifurcation when the smoothing rate saturates with surface roughness. The closure is the simplest…
Solid-electrolyte interphase (SEI) growth is widely modeled cell-by-cell with chemistry-specific closures, yet its underlying kinetic scaling is rarely tested across chemistries. By compiling cycle-resolved data from public long-cycle…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…