相关论文: Atomic-scale mapping and quantification of local R…
We present a new non-adiabatic ring polymer molecular dynamics (NRPMD) method based on the spin mapping formalism, which we refer to as the spin-mapping NRPMD (SM-NRPMD) approach. We derive the path-integral partition function expression…
Additive manufacturing (AM) techniques hold promise but face significant challenges in process planning and optimization. The large temporal and spatial variations in temperature that can occur in layer-wise AM lead to thermal excursions,…
We study properties of ultra-cold bosonic atoms in one, two and three dimensional optical lattices by large scale quantum Monte Carlo simulations of the Bose Hubbard model in parabolic confinement potentials. Local phase structures of the…
Residual stress and plastic strain in additive manufactured materials can exhibit significant microscopic variation at the powder scale, profoundly influencing the overall properties of printed components. This variation depends on…
The phase variation with angle of hadronic amplitudes is studied with a view to understanding the underlying physical quantities which control it and how well it can be determined in free space. We find that unitarity forces a moderately…
We present a new method to calculate the polarised synchrotron emission of radio AGN sources using magnetic field information from 3-dimensional relativistic magnetohydrodynamical (RMHD) simulations. Like its predecessor, which uses…
Characterizing crystal structures and interfaces down to the atomic level is an important step for designing advanced materials. Modern electron microscopy routinely achieves atomic resolution and is capable to resolve complex arrangements…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
The image quality budget of many telescopes can have substantial contributions from local seeing, both``mirror'' and ``dome'', which arise from turbulence and temperature variations that are difficult to quantify, measure directly, and…
Few-layer $\alpha$-In$_2$Se$_3$ has been studied under pressure using Raman spectroscopy in a diamond anvil cell up to 60 GPa (at room temperature). A combination of AFM and Raman was used to estimate the thickness of the specimens. While…
The use of differential phase contrast (DPC) in scanning transmission electron microscopy (STEM) has shown much promise for directly investigating the functional properties of a material system, leveraging the natural coupling between the…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
State-of-the-art computational methods combined with common idealized structural models provide an incomplete understanding of experiments on real nanostructures, since manufacturing introduces unavoidable deviations from the design. We…
Scanning transmission electron microscopy (STEM) has advanced rapidly in the last decade thanks to the ability to correct the major aberrations of the probe forming lens. Now atomic-sized beams are routine, even at accelerating voltages as…
This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…
Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…
We present a method to numerically estimate the densities of a discretely sampled data based on binary space partitioning tree. We start with a root node containing all the particles and then recursively divide each node into two nodes each…
The tools and technology that are currently used to analyze chemical compound structures that identify polymer types in microplastics are not well-calibrated for environmentally weathered microplastics. Microplastics that have been degraded…
Based on the spectroscopic constants derived from highly accurate potential energy surfaces, the SeD radical is identified as a spectroscopic probe for measuring spatial and temporal variation of fundamental physical constants such as the…
Consider the problem of tracking a set of moving targets. Apart from the tracking result, it is often important to know where the tracking fails, either to steer sensors to that part of the state-space, or to inform a human operator about…