材料科学
State-of-the-art electrocaloric cooling prototypes rely on the conventional electrocaloric effect of ferroelectric lead scandium tantalate (PbSc0.5Ta0.5O3, PST), which peaks near room temperature. Here, we demonstrate that A-site calcium…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
Recently, metal-organic frameworks (MOFs) have demonstrated their potential as solid-state electrolytes in proton exchange membrane fuel cells. However, the number of MOFs reported to exhibit proton conductivity remains limited, and the…
In the present work, the density functional theory (DFT) in the generalized-gradient approximation developed by Perdew, Burke, and Ernzerhof (PBE) +U method, i.e., PBE+U, was employed to predict temperature-dependent thermodynamic…
We have developed a simple and straightforward way to realize controlled post-doping towards 2D transition metal dichalcogenides (TMDs). The key idea is to use low-kinetic energy dopant beams and a high-flux chalcogen beam at the same time,…
Nanoparticles of Cr3+-substituted Ni-Zn ferrites with a general formula Ni0.4Zn0.6-xCrxFe2O4 (x = 0.0 - 0.6) have been synthesized via a facile microwave combustion route. The crystalline phase has been characterized by XRD, TEM, FT-I and…
Calculations based on density functional theory and statistical mechanics reveal how Fe site preference in olivine is altered at interfaces. Although the M1 site is favoured in bulk olivine, surface metal sites provide greater stabilisation…
Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
Computational X-ray absorption near-edge structure (XANES) is widely used to probe local coordination environments, oxidation states, and electronic structure in chemically complex systems. However, the use of computational XANES at scale…
Magnetic textures are central to emerging spintronic and unconventional computing technologies due to their rich dynamics, topological properties and nanoscale dimensions. A major challenge remains achieving tunable, reversible, and…
We have studied the domain switching under NIR fs-laser irradiation in MgO:LN single crystals with special attention to the relative positions of the light-induced domains, microtracks and regions with modified refractive index in the…
Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…
Laser nitriding represents a versatile approach for tailoring the surface properties of metals. Up to now, its effect on the superconducting response of niobium nitrides remains largely unexplored. In this work, the nitriding process of…
Two-dimensional materials are expected to play an important role in next-generation electronics and optoelectronic devices. Recently, twisted bilayer graphene and transition metal dichalcogenides have attracted significant attention due to…
High-Resolution Electron Backscatter Diffraction (HR-EBSD) has advanced rapidly in recent years, significantly improving elastic strain measurements and dislocation density evaluation with submicron spatial resolution. To achieve better…
Direct orientation contrast imaging of zinc-blende III-V materials is studied using scanning electron microscopy. A quantitative approach is taken using a 3 {\mu}m thick orientation-patterned GaP grown on GaAs sample, studying the…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Altermagnets (AMs) and fully compensated ferrimagnets (FC-FIMs) are emerging classes of magnetic materials that combine the advantages of antiferromagnets and ferromagnets. Here, we elucidate the mechanism behind the uniaxial strain-driven…
Twisted graphene layers (TGLs) provide a powerful platform for investigating multiple quantum phenomena, yet their scalable deployment is hindered by the lack of reliable synthesis with precise angle. Here, benefited from a deeper…