材料科学
The higher-order topological insulator is an extended concept of the conventional topological insulator, which obeys the generalization of the standard bulk-boundary correspondence. In our paper, we predict the monolayer \textit{d1T}-phase…
Dynamic shear banding under adiabatic conditions in a mesoscale polycrystalline aggregate is studied using a model of mesoscale dislocation mechanics and experiments. The model involves a length scale related to hardening induced by…
Motivated by our previous work on bulk NbOX2 , where we have reported its high 1dielectric polarisation and finite piezoelectric response, this work extends to its 2D homo bilayer system to explore its potential for photocatalytic water…
Microsegregation-free microstructures can form by solidifying at velocities beyond the absolute stability limit ($V_{\text{abs}}$), where solute partitioning is suppressed by a stable, planar solid-liquid interface. Producing such…
Shape memory alloys like NiTi are at the core of emerging thermal management applications, including elastocaloric refrigeration, thermoelastic harvesting, and latent heat storage. Most of these applications benefit from a small scale due…
Reliable early detection of lithium-ion battery degradation requires health indicators that are physically interpretable and computable from routine cycler telemetry without access to the degradation region. We introduce…
A two-phonon system with lowest-order coupling of form $Q_RQ_{IR}^2$ is studied by perturbation method, and analytic results for both phonon displacements and frequencies are obtained. The frequency renormalization of infrared (IR) active…
Temperature gradients are widely used to drive and probe transport phenomena in solids, forming the basis of heat-to-charge conversion processes. In typical experiments, local heating is introduced to generate a temperature gradient, and…
Heat-to-charge conversion has traditionally been realized via the Seebeck effect in conductors and pyroelectricity in polar insulators. Here, we demonstrate that temperature gradients generate electrical polarization, namely…
Molten iron chlorides are central to emerging energy technologies, including electrochemical iron production and redox flow batteries. Optimizing their electrochemical performance and transport properties requires atomic-scale structural…
We investigate the vibrational, optical, and electronic properties of insulating YbN thin films using Raman spectroscopy, Fourier-transform infrared spectroscopy, and electrical transport measurements, supported by density functional…
The dominant paradigm in computational materials discovery relies on heavily parameterized deep architectures, including message-passing graph networks and equivariant models, that require millions of DFT-labeled training structures and…
We investigate the influence of strain on the electrical properties of graphene nanoribbons that have potential applications in making sensors and other optoelectronic devices. In particular, we chose pristine armchair graphene nanoribbons…
Despite the strength of Molecular Dynamics simulations in providing insights into the microscopic details of phenomenon in many fields in materials science, physics and biology, the biggest barrier is its limited timescale which is several…
Using a combined experimental and first-principles theoretical approach, we demonstrate interface engineering of the anomalous Hall effect in Ni-based epitaxial thin-film heterostructures. Ferromagnetic Ni thin films are grown on…
Machine learning approaches informed by physics have offered new insights into the discovery of constitutive models from data, helping overcome some limitations of traditional constitutive modelling while reducing the cost of otherwise…
The single-turn coil method is a destructive pulsed magnet for generating over 100 T with a few $\mu$-second pulse duration, and it inevitably causes the coil to explode. The temporal and spatial distributions of the electric current and…
We review recent machine-learning (ML) approaches for point defects in non-metallic materials, with an emphasis on defect formation energies. Existing studies largely fall into two categories: direct ML models that predict defect energetics…
Incorporation of $\mathrm{Al_{y}Ga_{1-y}N}$ (AGN) semiconductors into high power electronics offers efficiency improvements in power transmission, generation, and use, if approaches to eliminate the defects arising from film-lattice…
The determination of crystallographic texture through elastic wave propagation offers a cost-effective, nondestructive means of obtaining through-thickness information with minimal sample preparation. Existing ultrasonic approaches rely on…