材料科学
Magnetite ferrite (Fe3O4) nanoparticles have attracted considerable interest due to their tunable physico-chemical properties and relevance in functional materials. In this work, uncoated Fe3O4 nanoparticles and surface-modified Fe3O4…
Multivalent ions exchange multiple electrons during redox reactions, leading to the possibility of improved energy storage performance. A variety of multivalent ions, including zinc (Zn$^{2+}$), magnesium (Mg$^{2+}$), calcium (Ca$^{2+}$),…
The solidification of metallic droplets into powder particles involves a complex interplay between heat diffusion, surface tension, and geometric constraints. In confined, curved systems -- such as those encountered in atomisation,…
Heterogeneous nucleation is the main path to ice formation on Earth. The ice nucleating ability of a certain substrate is mainly determined by both molecular interactions and the structural mismatch between the ice and the substrate…
We investigate spin-dependent electronic states of antiferromagnetic (AFM) lanthanum chromite (LaCrO$_3$), lanthanum manganite (LaMnO$_3$), and lanthanum ferrite (LaFeO$_3$) using spin-polarized first-principles density functional theory…
Amorphous oxyhalides have attracted significant attention due to their relatively high ionic conductivity ($>$1 mS cm$^{-1}$), excellent chemical stability, mechanical softness, and facile synthesis routes via standard solid-state…
Phase transitions are omnipresent in modern condensed matter physics and its applications. In solids, phase transformations typically occur by nucleation and growth under non-equilibrium conditions. Under constant external conditions,…
The objective of this work is to assess computationally efficient coarse-grained plasticity models against high-fidelity crystal plasticity simulations for magnesium polycrystals over a wide range of textures and grain sizes. A basic…
In this research, for the first time, the structure, bioactivity, biodegradation and biocompatibility of SiO2-MgO-CaO glasses doped with different levels of fluoride were studied. The glassy powder samples were synthesized by a…
In conventional metals, thermal transport is governed by electrons, with phonon contributions often considered negligible. Here, through rigorous first-principles calculations, we uncover a phonon-dominated thermal transport regime in the…
Antiferroelectrics are antipolar materials which possess an electric field-induced phase transition to a polar, ferroelectric phase and offer significant potential for sensing/actuation and energy-storage applications. Known…
Accurate prediction of dielectric tensors is essential for accelerating the discovery of next-generation inorganic dielectric materials. Existing machine learning approaches, such as equivariant graph neural networks, typically rely on…
We present a materials generation framework that couples a symmetry-conditioned variational autoencoder (CVAE) with a differentiable SO(3) power spectrum objective to steer candidates toward a specified local environment under the…
Van der Waals magnets are attracting a lot of attention for their potential integration in spintronic and magnonic technologies. CrSBr is an A-type antiferromagnet that shows a coupling between its electronic band structure and magnetic…
Electromagnetic response is commonly computed in two languages: length-gauge molecular polarizabilities and velocity-gauge (Kubo) conductivities for periodic solids. We introduce a compact, gauge-invariant bridge that carries the same…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…
The thermoelectric properties of scandium nitride are strongly influenced by structural and electronic factors arising from defects and impurities. Nevertheless, the mechanisms by which these microscopic features affect transport are not…
High entropy alloys (HEAs) are a new class of metals that exhibit unique mechanical performance. Among HEAs, additively manufactured eutectic high entropy alloys (AM-EHEAs) have recently emerged as candidate materials for use in extreme…
Thorium-doped LiCaAlF$_6$ and LiSrAlF$_6$ (Th:LiCAF and Th:LiSAF) are promising crystals for a solid-state nuclear clock based on the 8 eV transition in $^{229}$Th; however, their complex crystal structures complicate understanding the…
Flexoelectricity - polarization induced by strain gradients - offers a route to polar functionality in centrosymmetric dielectrics, where traditional piezoelectric effects are absent. This study investigates the flexoelectric effect in…