Materials Science
In the rapidly advancing field of materials informatics, nonlinear machine learning models have demonstrated exceptional predictive capabilities for material properties. However, their black-box nature limits interpretability, and they may…
Avalanche-like plastic bursts in crystalline materials follow power law statistics, but the scaling exponents and cutoff parameters vary widely in the literature ($\alpha$ ranging from 1 to 2.2), hindering predictive modeling. Since…
ThCr$_2$Si$_2$-type intermetallics are layered conductors in which crystallographic anisotropy and multiband electronic states often give rise to characteristic magnetotransport phenomena. Here, we report the molecular-beam epitaxy growth…
We systematically explore the design space of ferroelectric hafnium-zirconium oxide (H0.5Z0.5O or HZO) heterostructures for reliable high temperature operation. HZO films are deposited using thermal and plasma-enhanced atomic layer…
Co80Ir20 ferromagnetic thin films have recently been the focus of intensive research because the negative magnetocrystalline anisotropy adds to the shape anisotropy and favors a strong alignment of the magnetization in the film plane for…
The enigmatic puzzle of the Verwey transition in magnetite Fe$_3$O$_4$ has been unresolved for almost a century. We present an ab initio-based model of the polaron transport combining kinetic Monte Carlo and molecular dynamics calculations…
Superhard materials are critical for wear-resistant and high-stress applications. Conventional approaches correlating hardness with elastic moduli derived from DFT calculations enable rapid screening but overlook the strong load dependence…
The co-segregation of impurities in multicomponent alloys has been widely recognized as an effective strategy for tailoring material properties. However, quantitative predictions of co-segregation behavior remain a significant challenge for…
Amorphous grain boundary complexions have been shown to be radiation tolerant interfaces that can also reduce grain boundary embrittlement, marking them as favorable microstructural features. However, the incorporation of these features…
The bulk and surface electronic structure of MoAlB(010) is studied by a combination of angle-resolved photoemission spectroscopy and density functional calculations. The observed bulk Fermi-level crossings agree with the previously reported…
We present Atomic Cluster Expansion (ACE) and MACE models trained on a new dataset of Density Functional Theory (DFT) calculations, constructed for the task of studying the mobility of dislocations in Indium Phosphide (InP). The models are…
We investigate the feasibility of the macrospin approximation to account for the actual shape of soft magnetic nanoparticles (MNPs) with realistic geometries. Specifically focusing on magnetite, we use the superellipsoidal parametrisation…
Thermal runaway in lithium-ion batteries is governed by the poorly-understood initiation phase, where localised heating introduces instability. Here we identify the three key components that trigger thermal runaway, decreases in local…
The exact microscopic origin, symmetry, and thermal melting mechanism of the charge density wave (CDW) phase in TiSe$_{2}$ remain a subject of intense debate, particularly regarding the presence of chiral structural order and a multi-step…
We introduce the use of a crossed pair of Multilayer Laue Lenses (MLLs) as an objective in Dark-Field X-ray Microscopy (DFXM). In a demonstration experiment at the ID03 beamline at ESRF, two flat Mo-Si MLLs were used, with a physical…
Constructing phase diagrams for multicomponent alloys requires extensive experimental measurements and is a time-consuming task. Here we investigate whether large language models (LLMs) can guide experimental planning for phase diagram…
Sliding ferroelectrics built from stacked nonpolar monolayers enable out-of-plane polarization and unconventional switching via interlayer sliding, yet the microscopic sliding dynamics remain unclear. Using machine-learning molecular…
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES) remains prohibitive for high-throughput searches. We…
As an emerging magnetic phase, altermagnets (AMs) with collinear compensated magnetism in real space and alternating spin splitting in the band structure have attracted widespread attention. Here, based on first-principles calculations, we…
Altermagnets host momentum-selective spin splitting and chiral-split magnonic excitations despite vanishing net magnetization, enabling spin transport without ferromagnetism. In rutile structures, establishing altermagnetism…