Related papers: On the detection and classification of material de…
Directed Energy Deposition (DED) offers significant potential for manufacturing complex and multi-material parts. However, internal defects such as porosity and cracks can compromise mechanical properties and overall performance. This study…
Data-driven approaches are particularly useful for computational materials discovery and design as they can be used for rapidly screening over a very large number of materials, thus suggesting lead candidates for further in-depth…
Most AI-for-Materials research to date has focused on ideal crystals, whereas real-world materials inevitably contain defects that play a critical role in modern functional technologies. The defects break geometric symmetry and increase…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Organic scintillators are widely used for fast neutron detection and spectroscopy. Several effects complicate the interpretation of results from detectors based upon these materials. First, fast neutrons will often leave a detector before…
We present a new particle-based (discrete element) numerical method for the simulation of granular dynamics, with application to motions of particles on small solar system body and planetary surfaces. The method employs the parallel N-body…
Molecular fingerprints, i.e. feature vectors describing atomistic neighborhood configurations, is an important abstraction and a key ingredient for data-driven modeling of potential energy surface and interatomic force. In this paper, we…
Indentation test is used with growing popularity for the characterization of various materials on different scales. Developed methods are combining the test with computer simulation and inverse analyses to assess material parameters…
Most atomic nuclei are deformed with a quadrupole shape described by its overall strength $\beta_2$ and triaxiality $\gamma$. The deformation can be accessed in high-energy heavy-ion collisions by measuring the collective flow response of…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
We consider a general problem of inelastic collision of particles interacting with power-law potentials. Using quantum defect theory we derive an analytical formula for the energy-dependent complex scattering length, valid for arbitrary…
Various models have been proposed in which the Schr\"odinger equation is modified to account for a decay of spatial coherences of massive objects. While optomechanical systems and matter-wave interferometry with large clusters are promising…
Improving the efficiency and accuracy of energy calculations has been of significant and continued interest in the area of materials informatics, a field that applies machine learning techniques to computational materials data. Here, we…
Point-form relativistic quantum mechanics is applied to elastic electron-deuteron scattering. The deuteron is modeled using relativistic interactions that are scattering-equivalent to the nonrelativistic Argonne $v_{18}$ and Reid '93…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
There is a pressing need for more accurate computational simulations of the opto-electronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be…
Nuclear recoils in crystal detectors generate radiation damage in the form of crystal defects that can be measured in scientific-grade CCDs as local hot spots of leakage current stimulated by temperature increases in the devices. In this…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
We propose a new modeling approach for scatter estimation and descattering in polyenergetic X-ray computed tomography (CT) based on fitting models to local neighborhoods of a training set. X-ray CT is widely used in medical and industrial…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…