材料科学
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…
Field-driven phenomena, from flash sintering to electromigration, exhibit threshold fields spanning six orders of magnitude. We show their product with the onset activation coherence length is a universal critical activation voltage, Vc…
While antiferromagnetic magnons in two-dimensional (2D) materials hold immense promise for high-frequency spintronics, achieving their efficient active control remains a critical challenge. Here, we propose a universal mechanism for the…
Mimicking the collective excitatory and inhibitory behaviors of biological neurons remains a critical challenge in the development of neuromorphic computing systems that rival the complexity and performance of the human brain. Volatile…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
We report structural, magnetic, and Raman studies of the disordered double perovskite GdSrCoMnO$_{6}$~(GSCM). DC magnetization shows a ferromagnetic transition at $T_{C} \approx 153$~K. The inverse susceptibility exhibits a downturn above…
This work focuses on the structure, wettability and corrosion behaviors of Ti-6Al-4V alloy after roughening treatments in different concentrations of NaOH aqueous solutions followed by low surface energy hexadecyltrimethoxysilane (HDTMS)…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) is a powerful approach for modeling molten salts. However, standard exchange-correlation functionals often neglect dispersion interactions, introducing potential…
Altermagnetism, known for its non-relativistic spin-split band structures with yet compensated moments, is being intensively investigated. Discovering new altermagnetic materials with characteristics suitable for practical use remains an…
Two-dimensional (2D) SnSe is an emerging 2D material exhibiting intriguing properties such as ferroelectricity and nonlinear optical response. Here, high-quality single-crystalline SnSe nanosheets were synthesized via NaCl-assisted chemical…
Digital reticular chemistry relies on accurate crystal structures to power computational screening, data-driven discovery, and structure-property analysis, yet recent studies reveal that more than half of the top-performing candidates in…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…