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The diffraction of fast atoms at crystal surfaces is ideal for a detailed investigation of the surface electronic density. However, instead of sharp diffraction spots, most experiments show elongated streaks characteristic of inelastic…
Efficiently predicting properties of porous crystalline materials has great potential to accelerate the high throughput screening process for developing new materials, as simulations carried out using first principles model are often…
Recent developments of imaging techniques enable researchers to visualize materials at the atomic resolution to better understand the microscopic structures of materials. This paper aims at automatic and quantitative characterization of…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
This paper presents an attractive method towards sensing and quantifying the concentration of dielectric particles suspended in a highly conductive medium. Fast electrical impedance spectroscopy (EIS) measurements were performed, based on…
The displacement field in highly non uniformly strained crystals is obtained by addition of constraints to an iterative phase retrieval algorithm. These constraints include direct space density uniformity and also constraints to the sign…
An exact, analytic solution for a simple electrostatic model applicable to biomolecular recognition is presented. In the model, a layer of high dielectric constant material (representative of the solvent, water) whose thickness may vary…
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…
Context. The model of disc fragmentation due to gravitational instabilities offers an alternate formation mechanism for gas giant planets, especially those on wide orbits. Aims. Our goal is to determine the 3D structure of disc-instability…
The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density…
We generalize the conditions for stable electrodeposition at isotropic solid-solid interfaces using a kinetic model which incorporates the effects of stresses and surface tension at the interface. We develop a stability diagram that shows…
The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…
Colloidal particles are often seen as big atoms that can be directly observed in real space. They are therefore playing an increasingly important role as model systems to study processes of interest in condensed matter physics such as…
A large electric field is typically present in anodic or passive oxide films. Stresses induced by such a large electric field are critical in understanding the breakdown mechanism of thin oxide films and improving their corrosion…
We introduce a first-principles method for predicting the magnetothermal properties of solid-state materials, which we call Sampled Effective Local Field Estimation. This approach achieves over two orders of magnitude improvement in sample…
It has been a long-standing materials science challenge to establish structure-property relations in amorphous solids. Here we introduce a rotation-variant local structure representation that enables different predictions for different…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here we…
Fast ionic conduction is a defining property of solid electrolytes for all-solid-state batteries. Previous studies have suggested that liquid-like cation motion associated with fast ionic transport can disrupt crystalline symmetry, thereby…