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The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
Composite materials/structures are advancing in product efficiency, cost-effectiveness and the development of superior specific properties. There are increasing demands in their applications to load-carrying structures in aerospace, wind…
The formation and subsequent growth of structural defects in an irradiated material can strongly influence the material's performance in technological and industrial applications. Predicting how the growth of defects affects material…
The interior of a neutron star is expected to exhibit different states of matter. In particular, complex non-spherical configurations known as `pasta' phases may exist at the highest densities in the inner crust, potentially having an…
Atomic polarization phenomena impinge upon a number of areas and processes in physics. The dielectric constant and refractive index of any gas are examples of macroscopic properties that are largely determined by the dipole polarizability.…
Materials used in nuclear reactors are constantly exposed to the effects of neutron irradiation, which leads to changes in their mechanical properties. In particular, the steels employed in reactor pressure vessels experience a reduction in…
The bottleneck of alloy design for powder-based additive manufacturing (AM) resides in customized powder production - an expensive and time-consuming process hindering the rapid closed-loop design iterations. This study analyzed an…
Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
Atomic force microscopy (AFM) is a powerful tool to investigate interaction forces at the micro and nanoscale. Cantilever stiffness, dimensions and geometry of the tip can be chosen according to the requirements of the specific application,…
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…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Using the new results on coherent elastic neutrino-nucleus scattering data in cesium-iodide provided by the COHERENT experiment, we determine a new measurement of the average neutron rms radius of $^{133}\text{Cs}$ and $^{127}\text{I}$. In…
Background: Exotic non-spherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short range nuclear attraction and long range Coulomb repulsion. Purpose: We explore the…
The recent and older level shifts and widths in pbar atoms are analyzed. The results are fitted by an antiproton-nucleus optical potential with two basic complex strength parameters. These parameters are related to average S and P wave…
Clustering is an important phenomenon in turbulent flows laden with inertial particles. Although this process has been studied extensively, there are still open questions about both the fundamental physics and the reconciliation of…
We present a general-purpose machine learning Gaussian approximation potential (GAP) for iron that is applicable to all bulk crystal structures found experimentally under diverse thermodynamic conditions, as well as surfaces and…
Lifetime prediction of reactor pressure vessel (RPV) steel requires bridging atomistic degradation mechanisms with service-scale spatial and temporal regimes, from Angstroms and picoseconds to meters and decades. Existing engineering-scale…
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…
Single atomic sites often determine the functionality and performance of materials, such as catalysts, semi-conductors or enzymes. Computing and understanding the properties of such sites is therefore a crucial component of the rational…