Related papers: Threshold displacement energy map of Frenkel pair …
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…
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…
Neutron bombardment of high temperature superconducting (HTS) magnets may compromise the integrity of the magnetic confinement in future fusion reactors. The amount of damage produced by a single neutron can be predicted from the threshold…
Ab initio molecular dynamics simulations using VASP was employed to calculate threshold displacement energies and defect formation energies of Y4Zr3O12 {\delta}-phase, which is the most commonly found phase in newly developed Zr and…
Molecular dynamics simulations have been used to generate a comprehensive database of surviving defects due to displacement cascades in bulk tungsten. Twenty one data points of primary knock-on atom (PKA) energies ranging from 100 eV…
Ultrawide bandgap semiconductor $\beta$-Ga2O3 holds extensive potential for applications in high-radiation environments. One of the primary challenges in its practical application is unveiling the mechanisms of surface irradiation damage…
We present a comprehensive investigation of reconstructions on $\beta$-Ga$_2$O$_3$(001) combining first-principles calculations with experimental observations. Using ab initio atomistic thermodynamics and replica-exchange grand-canonical…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
Ab initio modelling of point defects in the cubic phase of magnetite faces two problems: the cubic structure becomes unstable below the Verwey temperature and there is no consensus on the electronic structure of the cubic phase (if there is…
This study explores the potential of a novel material platform combining Gallium Selenide (GaSe) with a \b{eta}-Ga2O3 substrate and Al2O3 cladding for advanced photonic waveguides. The numerical investigation of the optical performance of…
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. M\"ossbauer spectroscopy, X-ray diffraction and electrical…
Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…
Knowledge of atomic-level details of structure, chemistry, and electronic states is paramount for a comprehensive understanding of emergent properties at oxide interfaces. We utilise a novel methodology based on atomic-scale electron energy…
Measurements of the structure of hexagonal RMnO3 (R=rare earths (Ho) and Y) for temperatures significantly above the ferroelectric transition temperature (TFE) were conducted to determine the nature of the transition. The local and long…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orbit coupling for fast reverse intersystem crossing.…
The fission probability of 232Pa was measured as a function of the excitation energy in order to search for hyperdeformed (HD) transmission resonances using the (d,pf) transfer reaction on a radioactive 231Pa target. The experiment was…
The chemical, structural, mechanical, and dynamical stabilities of the $\alpha$- and $\beta$-Ga$_2$O$_3$ are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon…
Gallium Oxide (Ga2O3) has a huge potential on the power device for its high breakdown filed and good transport properties. beta-Ga2O3 as the thermodynamics stable phase, has been demonstrated to form high electron mobility transistor (HEMT)…
Resistive random access memories (ReRAMs) with a bilayer TaOx/HfO2 stack structure have shown unique multi-level resistive switching capabilities. However, the physical processes governing their behavior, and specifically the atomistic…