Materials Science
Quantitative prediction of rapid solidification microstructures requires phase field models that represent the velocity dependence of interfacial properties, including solute partitioning, kinetic liquidus response, solute drag, and kinetic…
This study examines phonon-mediated heat transfer across Si/SiC and SiC/diamond interfaces using non-equilibrium molecular dynamics simulations, emphasizing the influence of SiC polytypes and amorphous interlayers. For sharp interfaces,…
Real-time time-dependent density functional theory provides a first-principles description of coherent electron dynamics in laser-driven solids, but its unitary formulation cannot capture the irreversible scattering, relaxation, and…
Powder X-ray diffraction (XRD) is widely used for crystalline phase identification, and recent machine learning approaches have demonstrated remarkable capabilities in accelerating diffraction interpretation. However, reliable phase…
Accurate and efficient modeling of magnetic potential energy surfaces remains challenging because spin-polarized first-principles calculations for diverse non-collinear spin-lattice configurations are computationally demanding. Here we…
In electronic materials, flat bands are associated with compact electron localization, with implications for superconductivity, ferromagnetism and strongly correlated systems. The physical significance of their counterparts in elastic media…
The Baldereschi point of a crystal is a wavevector in the Brillouin zone at which every smooth periodic function of wavevector lies close to its mean value. Although originally introduced in the context of one-electron methods, mean-value…
Unit quaternions are widely used in science to encode rotations because the quaternion product is more efficient than matrix product and more stable than Rodrigues product to calculate the composition of two rotations. However, quaternions…
Optical microcavities are widely used to control the emission of organic semiconductors, but their ability to reshape the molecular pathways that precede emission remains largely unexplored. Here we show that embedding a ZnPc:TPBi blend in…
Pearlitic steels are the material of choice for railway wheels and rails, where their lamellar ferrite-cementite structure balances cost, strength, and wear resistance. However, in use, cyclic loading combined with frictional heat softens…
Constitutive relations close the equations of continuum mechanics, and serve as a surrogate for a material in the design and engineering process. They are often specified in a parameterized form with parameters identified by experiment. In…
Altermagnetism is a collinear magnetic state characterized by momentum-dependent spin splitting in fully compensated materials. While widely investigated in systems governed by three- or two-dimensional exchange interactions, its extension…
We study thermal transport across copper-graphene-copper interfaces using Non-Equilibrium Molecular Dynamics (NEMD), focusing on the influence of finite domain length and domain configuration, including lattice initialisation and associated…
Mapping the dispersion of polaritons, hybrid quasiparticles arising from light-matter coupling, can provide key insights into the material dielectric response, coupling strength, and energy transfer pathways with other excitations. In this…
Reliable determination of the periodicity of multiatomic steps on high-Miller-index vicinal surfaces is often complicated by (i) the presence of relatively narrow terraces tilted at large angles relative to the scanning plane, and (ii)…
Ferroelectric memories based on the wurtzite-structured ferroelectrics are projected to store information for more than 3 million years at 150C. These results are extracted by combining standard domain wall motion limited switching kinetics…
Solid oxide fuel cells enable efficient conversion of hydrogen into electricity. However, the limited availability of materials for their cathode, anode, and electrolyte remains a concern. This study introduces three high-entropy oxide…
Despite the growing interest in two-dimensional (2D) MoSO systems, existing studies have exclusively focused on conventional Janus structures. In this work, we perform high-throughput first-principles calculations to explore novel stable 2D…
Kirigami turns stiff sheets into compliant, shape-morphing structures, but its reliance on periodic cut patterns comes at a cost: correlated panel rotations couple extension to shear, so stretching one axis drives a parasitic shear that…
Fluctuations in disordered matter play a central role in determining material properties and physical responses. Recent studies have identified an exotic class of systems known as structurally hyperuniform materials, in which large-scale…