Related papers: Parameter-free quantitative simulation of high dos…
Tungsten (W) is a material of choice for the divertor material due to its high melting temperature, thermal conductivity, and sputtering threshold. However, W has a very high brittle-to-ductile transition temperature and at fusion reactor…
Modern observations of the interstellar medium (ISM) in galaxies detect a variety of atomic and molecular species. The goal is to connect these observations to the astrochemical properties of the ISM. 3D hydro-chemical simulations attempt…
Direct numerical simulation of hierarchical materials via homogenization-based concurrent multiscale models poses critical challenges for 3D large scale engineering applications, as the computation of highly nonlinear and path-dependent…
Ti-N material system have range of compounds with different stoichiometry like Ti2N, Ti3N2, Ti6N5, Ti4N3 alongwith Ti , TiN and solid solutions of N in Ti with a maximum of 23% solubility. In this work, we develop an interatomic potential…
Developing a comprehensive understanding of the modification of material properties by neutron irradiation is important for the design of future fission and fusion power reactors. Self-ion implantation is commonly used to mimic neutron…
Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…
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…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
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…
Predicting volume swelling of structural materials in nuclear reactors under high-dose neutron irradiations based on existing low-dose experiments or irradiation data with high-dose-rate energetic particles has been a long-standing…
We develop, discuss, and compare several inference techniques to constrain theory parameters in collider experiments. By harnessing the latent-space structure of particle physics processes, we extract extra information from the simulator.…
We present results from a large volume simulation of Hydrogen reionization. We combine 3d radiative transfer calculations and an N-body simulation, describing structure formation in the intergalactic medium, to detail the growth of HII…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
Cold gas in galaxies provides a crucial test to evaluate the realism of cosmological hydrodynamical simulations. To extract the atomic and molecular hydrogen properties of the simulated galaxy population, postprocessing methods taking the…
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) calculations. We…
We investigate the recovery of structures from large-area, low dose exposures that distribute the dose over many identical copies of an object. The reconstruction is done via a maximum likelihood approach that does neither require to…
The current status of various thermal and statistical descriptions of particle production in the ultra-relativistic heavy-ion collisions experiments is presented in detail. We discuss the formulation of various types of thermal models of a…
Tungsten is used as plasma-facing wall in ITER where it is subjected to extreme operating conditions. In this work, we study the damage formation in [111] crystalline W by neutron bombardment in the temperature range of 300-900 K which is…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
The production of energy through nuclear fusion poses serious challenges related to the stability and performance of materials in extreme conditions. In particular, the constant bombardment of the walls of the reactor with high doses of He…