相关论文: Comparison between classical potentials and ab ini…
Fix a Chern character of a stable sheaf on the plane. Assume either the rank is at most 6 or the rank and first Chern class are coprime and the discriminant is sufficiently large. We use recent results of Bayer and Macri on Bridgeland…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
It was recently demonstrated that the Stillinger-Weber silicon undergoes a liquid-liquid first-order phase transition deep into the supercooled region (Sastry and Angell, Nature Materials 2, 739 (2003)). Here we study the effects of…
The accumulation of plastic deformation and flow localization in amorphous alloys under periodic shear are investigated using molecular dynamics simulations. We study a well-annealed binary mixture of one million atoms subjected to…
X-ray scattering power of a plane parallel homogeneous slab of material is derived using radiation intensity transfer equations.The scattering power scales with the ratio of the scattering coefficient of interest to the total attenuation…
We propose a novel non-linear manifold learning from snapshot data and demonstrate its superiority over Proper Orthogonal Decomposition (POD) for shedding-dominated shear flows. Key enablers are isometric feature mapping, Isomap (Tenenbaum…
This study aims to investigate the interplay between chiral-induced spin-orbit coupling along the screw axis and antisymmetric spin-orbit coupling (ASOC) in the normal plane within a chiral crystal, using both general model analysis and…
We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functions of the tip and sample are calculated separately on the…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
We discuss continuous cascade models and their potential for modelling the energy dissipation in a turbulent flow. Continuous cascade processes, expressed in terms of stochastic integrals with respect to L\'evy bases, are examples of ambit…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
Machine learning interatomic potentials (MLIPs) have massively changed the field of atomistic modeling. They enable the accuracy of density functional theory in large-scale simulations while being nearly as fast as classical interatomic…
We use a nonequilibrium variational principle to optimize the steady-state, shear-induced interconversion of self-assembled nanoclusters of DNA-coated colloids. Employing this principle within a stochastic optimization algorithm allows us…
Recently, clustering of inertial particles in turbulence has been thoroughly analyzed for statistically homogeneous isotropic flows. Phenomenologically, spatial homogeneity of particles configurations is broken by the advection of a range…
A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…
Granular packings of non-convex or elongated particles can form free-standing structures like walls or arches. For some particle shapes, such as staples, the rigidity arises from interlocking of pairs of particles, but the origins of…
Spin relaxation in-plane anisotropy is predicted for heterostructures based on zinc-blende semiconductors. It is shown that it manifests itself especially brightly if the two spin relaxation mechanisms (D'yakonov-Perel' and Rashba) are…
We study the effects of cyclic, athermal quasi-static shear on a model glass-forming system in three dimensions. We utilize the three available orthogonal shear planes, namely $XY, YZ \text{ and } XZ$ to better explore the energy landscape.…
We investigated the stable silicon (113) surface with a 3x2ADI reconstruction by ab-initio methods. The ground state properties have been obtained using the density-functional theory. We present the dispersion of the electronic band…
On the basis of the pseudopotential plane-wave(PP-PW) method and the local-density-functional theory(LDFT), this paper studies energetics, stress-strain relation, stability and ideal strength of $\beta $-SiC under various loading modes,…