Materials Science
Localised surface deformation beneath frictional contacts generates a tribolayer whose microstructure and properties differ from the bulk. In austenitic stainless steels, this tribolayer forms through two competing martensitic…
Amorphous materials exhibit exceptional mechanical and functional properties, yet their rugged energy landscapes are notoriously difficult to sample. Below the glass-transition temperature, conventional molecular dynamics and Monte Carlo…
The equiatomic refractory high-entropy alloy TiZrHfNbTa was processed by high-pressure torsion (HPT) to investigate the effect of nanostructuring and defect engineering on thermal and electrical transport properties. Severe plastic…
The ability to tune charge density waves (CDWs) through external control knobs, such as doping, pressure or strain is crucial for exploring the phase diagram of two dimensional (2D) or quasi-2D materials. Yet, controlling CDWs critical…
Mechanoluminescent materials exhibit a broad spectrum of controllable light-emission responses to mechanical stimuli of varying types and magnitudes. Yet progress toward high-performance systems remains constrained by an incomplete and…
Four-spin ring (cyclic) exchange $J_{ring}$ is an essential ingredient of the Heisenberg spin Hamiltonian of cuprates and other square-lattice magnets, yet it has lacked the kind of direct, local first-principles extraction that the…
Two-dimensional MXenes are promising materials for thermal management and spectral camouflage, combining low out-of-plane thermal conductivity with low infrared emissivity and mechanical robustness. Yet the near-order-of-magnitude spread in…
As a sister compound of the antiferromagnetic topological insulator MnBi2Te4, MnSb2Te4 is also a candidate for exotic magnetic topological phases. On the other hand, the structurally analogous but nonmagnetic phase-change material GeSb2Te4…
We develop an alchemical thermodynamic integration scheme that couples ab initio force calculators on the fly during Monte Carlo and molecular dynamics simulations. The implementation is validated against existing hybrid-Hamiltonian…
Materials with negative thermal expansion (NTE) are essential for applications requiring precise control of thermal expansion. Owing to their exceptional chemical tunability, flexible architectures, and low-energy lattice vibrations,…
In recent years, interest in single-atom catalysts supported on carbon-based structures has grown considerably due to their high catalytic activity and efficient uses of metal atoms. However, the design and characterization of these…
The continuous demand for improved batteries motivates the discovery and advancement of materials with improved transport. Ionic diffusivity is the relevant material property where its measurement depends on accurate assessment of the…
The construction of machine-learned interatomic potentials (MLIPs) is often limited by the cost of generating large density-functional-theory (DFT) training datasets. For systematically generated structure pools such as ASSYST, a central…
Iron-chromium-aluminium (FeCrAl) alloys are leading candidates for accident-tolerant fuel cladding in light-water reactors, where their superior high-temperature oxidation resistance promises to extend coping times during loss-of-coolant…
We investigate the recombination dynamics of localized defect emission in monolayer WSe$_2$ using time-resolved photoluminescence over the temperature range from 4 to 120 K. The defect emission comprises a dominant sub-nanosecond…
The characterization of electron transfer through the emitting surface is of crucial importance for optimizing existing and developing new photocathodes. Here we propose and develop a method for the direct determination of the electron…
While machine learning interatomic potentials (MLiPs) have matured to revolutionize material science, deep learning models for electronic structure are just beginning to emerge and restricted, almost exclusively, to non-orthogonal basis…
We investigate the role of excitonic correlations in shaping the ultrafast dynamics of photoexcited carriers in semiconductors. Conventional approaches describe relaxation within single-particle frameworks, where electron-electron and…
Machine learning potential-driven molecular dynamics simulations (ML-MD) were employed to provide atomistic insights into the dehydrogenation kinetics of pristine and doped MgH2. Through systematic investigation of distinct surface…
TiO2 nanocrystals can be fabricated by carving the TiO2 bulk polycrystals using reductive H2-bearing gases, yielding single-crystal [001] nanowire arrays. However, the origin of the strongly anisotropic nanowire morphology during…