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We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. Then, we employ this representation to explore the size-,…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
The economical lifetime of the divertor is a key concern for realizing nuclear fusion reactors that may solve the world's energy problem. A main risk is thermo-mechanical failure of the plasma-facing tungsten monoblocks, as a consequence of…
We present four ab initio axisymmetric core-collapse supernova simulations for 12, 15, 20, and 25 $M_\odot$ progenitors. All of the simulations yield explosions and have been evolved for at least 1.2 seconds after core bounce and 1 second…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
The effects of neutron irradiation on materials are often interpreted in terms of atomic recoils, initiated by neutron impacts and producing crystal lattice defects. In addition, there is a remarkable two-step process, strongly pronounced…
Ion acceleration using a laser pulse irradiating a thin disk target is examined using three-dimensional and two-dimensional particle-in-cell simulations. A laser pulse of $620$ TW, with an intensity of $5\times 10^{21}$ W/cm$^{2}$ and a…
We study explosion characteristics of ultra-stripped supernovae (SNe), which are candidates of SNe generating binary neutron stars (NSs). As a first step, we perform stellar evolutionary simulations of bare carbon-oxygen cores of mass from…
The availability of high-intensity, heavy-ion beams coupled to sensitive, large solid-angleacceptance spectrometers has enabled a detailed examination of the fission fragments produced in induced-fission reactions. The abrasion-fission…
Nickel based superalloys display outstanding properties such as excellent creep strength, remarkable fracture toughness parameters, and corrosion resistance. For this reason, Ni based materials are considered as materials dedicated to the…
Experiments on ion acceleration by irradiation of ultra-thin diamond-like carbon (DLC) foils, with thicknesses well below the skin depth, irradiated with laser pulses of ultra-high contrast and linear polarization, are presented. A maximum…
Using the notion of eigenstrain produced by the defects formed in a material exposed to high energy neutron irradiation, we develop a method for computing macroscopic elastic stress and strain arising in components of a fusion power plant…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
The structural evolution of laser-excited systems of gold has previously been measured through ultrafast MeV electron diffraction. However, there has been a long-standing inability of atomistic simulations to provide a consistent picture of…
Controlled defect creation is a prerequisite for the detailed study of disorder effects in materials. Here, we irradiate a graphene/Ir(111)-interface with low-energy Ar+ to study the induced structural changes. Combining computer…
The surface of metal nanoparticles can support plasmonic excitations. These excitations dramatically amplify the electric field of incident light (by several orders of magnitude), potentially ionizing the irradiated nanoparticles in a…
A phenomenological model is presented based on the formation of nuclear thermodynamic system during the collision of heavy ions in the regime of intermediate and high energy regions. The formulation and the dynamic picture are determined by…
Experimental results show significant difference between neutrons and ions irradiation of alloys, while the underlying reasons remain unclear. Herein, we performed object kinetic Monte Carlo (OKMC) simulations on void evolution in Fe-Cr…
The interaction of high-energy electrons and X-ray photons with soft semiconductors such as halide perovskites is essential for the characterisation and understanding of these optoelectronic materials. Using nano-probe diffraction…