Related papers: Molecular dynamics simulation of the effects of ne…
Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on…
To improve the constraints of symmetry energy at subsaturation density, measuring and accumulating more neutron skin data for neutron rich unstable nuclei is naturally required. Aiming to probe the neutron skin of unstable nuclei by using…
Molecular dynamics (MD) simulations of successive collision cascades within the same simulation domain were performed using two different inter-atomic potentials (IAP) in tungsten, one EAM based and the other a `quantum accurate' machine…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
In this study, two novel improvements for the theoretical calculation of the neutron distributions are presented. First, the available experimental proton distributions are used as a constraint rather than inferred from the calculation.…
In this work, a many-body potential of Nb for radiation damage simulation was developed based on EAM, and most of the point defects of Nb can be predicted properly by this potential. By using the constructed potential, the…
We present a fingerprint-like method to analyze material defects after energetic particle irradiation by computing a rotation invariant descriptor vector for each atom of a given sample. For ordered solids this new method is easy to use,…
The COHERENT collaboration observed coherent elastic neutrino nucleus scattering using a 14.6 kg cesium-iodide (CsI) detector in 2017 and recently published the updated results before decommissioning the detector. Here, we present the…
Neutrino telescopes like IceCube, KM3NeT and Baikal-GVD offer physicists the opportunity to study neutrinos with energies far beyond the reach of terrestrial accelerators. These neutrinos are used to study high-energy neutrino interactions…
Owing to their small mass, hydrogen atoms exhibit strong quantum behavior even at room temperature. Including these effects in first principles calculations is challenging, because of the huge computational effort required by conventional…
Radiation defects generated in various nuclear materials such as Mo and CeO2, used as a surrogate material for UO2, formed by sub-MeV Xe and Kr ion implantations were studied via TRIM and MD codes. Calculated results were compared with…
Quantum Chromodynamics, the microscopic theory of strong interactions, has not yet been applied to the calculation of nuclear wave functions. However, it certainly provokes a number of specific questions and suggests the existence of novel…
Strong deviations in the finite temperature atomic structure of halide perovskites from their average geometry can have profound impacts on optoelectronic and other device-relevant properties. Detailed mechanistic understandings of these…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
A new method for extracting neutron densities from intermediate energy elastic proton-nucleus scattering observables uses a global Dirac phenomenological (DP) approach based on the Relativistic Impulse Approximation (RIA). Data sets for…
The heavy-ion fusion reactions induced by neutron-rich nuclei are investigated with the improved quantum molecular dynamics (ImQMD) model. With a subtle consideration of the neutron skin thickness of nuclei and the symmetry potential, the…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…