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Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
Mechanical and thermodynamic properties, including the influence of crystal defects, are critical for evaluating materials in engineering applications. Molecular dynamics simulations provide valuable insight into these mechanisms at the…
Scanning transmission electron microscopy (STEM) is now the primary tool for exploring functional materials on the atomic level. Often, features of interest are highly localized in specific regions in the material, such as ferroelectric…
Atomic-level modeling performed at large scales enables the investigation of mesoscale materials properties with atom-by-atom resolution. The spatial complexity of such cross-scale simulations renders them unsuitable for simple human visual…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade, the prevalence of metastable defect geometries and their…
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials' properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion…
Quasicrystals are aperiodically ordered solids that exhibit long-range order without translational periodicity, bridging the gap between crystalline and amorphous materials. Due to their lack of translational periodicity, information on…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
This article presents a numerical model dedicated to the simulation of field ion microscopy (FIM). FIM was the first technique to image individual atoms on the surface of a material. By a careful control of the field evaporation of the…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…
Numerical simulations of crystal defects are necessarily restricted to finite computational domains, supplying artificial boundary conditions that emulate the effect of embedding the defect in an effectively infinite crystalline…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
As computers get faster, researchers -- not hardware or algorithms -- become the bottleneck in scientific discovery. Computational study of colloidal self-assembly is one area that is keenly affected: even after computers generate massive…
Quantifying the population of nanoscale defects that are formed in metals and alloys exposed to extreme radiation environments remains a pressing challenge in materials science. These defects both fundamentally alter material properties and…
Contemporary materials science research is heavily conducted in silico, involving massive simulations of the atomic-scale evolution of materials. Cataloging basic patterns in the atomic displacements is key to understanding and predicting…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
Certain systems, such as amphiphile solutions or diblock copolymer melts, may assemble into structures called ``mesophases'', with properties intermediate between those of a solid and a liquid. These mesophases can be of very regular…
Functional materials that enable many technological applications in our everyday lives owe their unique properties to defects that are carefully engineered and incorporated into these materials during processing. However, optimizing and…