Related papers: High-precision molecular dynamics simulation of UO…
Erosion of surface atoms of solid materials by ion bombardment (surface-sputtering) causes nano-ripples and quantum dots to self-organise on the surfaces. The self-organisation had been shown, in some sputtering experiments, to be…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
The interaction of highly charged ions (HCI) with solids leads to particle sputtering, which can be used for defect-mediated engineering of the properties of the material. Ions can store energy in the form of kinetic and potential energy…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
The formation of $\mbox{O}_2$ by radiative association and by inverse predissociation of ground state oxygen atoms is studied using quantum-mechanical methods. Cross sections, emission spectra, and rate coefficients are presented and…
Molecular dynamics (MD) simulations are performed to investigate the thermal and mass accommodation coefficients (TAC and MAC, respectively) for the combination of iron(-oxide) and air. The obtained values of TAC and MAC are then used in a…
SrTiO$_{3}$ is one of the most popular insulating single-crystal substrates for various complex-oxide thin film growths, because of its good lattice match with many complex oxide films. Here, we show that a common thin film processing…
We present a highly efficient method to directly simulate the photodissociation followed by Coulomb explosion of methyl iodide. In order to achieve statistical reliability, more than 40,000 trajectories are calculated on accurate potential…
Solid state synthesis and physical mechanisms of electrical conductivity variation in polycrystalline, strontium doped indium oxide In2O3:(SrO)x were investigated for materials with different doping levels at different temperatures…
Employing first-principles electronic structure calculations in conjunction with the frozen-magnon method we study the effective exchange interactions and spin waves in local moment ferromagnets. As prototypes we have chosen three…
Metal-organic framework (MOF) derived materials formed through high temperature processes show great potential as catalysts. However, understanding of structure-property relationships between the initial MOF and the resulting MOF-derived…
We investigate the transport feature of an inertial chiral active Ornstein-Uhlenbeck particle moving on a two-dimensional surface. Using both analytical approach and numerical simulations, we have exactly explored the transient and…
Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
A uniform distribution of point defects in an otherwise perfect crystallographic structure usually describes a unique pseudo phase of that state of a non-stoichiometric material. With off-stoichiometric uranium dioxide as a prototype, we…
Compared to the widely investigated crystalline polymorphs of gallium oxide (Ga2O3), knowledge about its amorphous state is still limited. With the help of a machine-learning interatomic potential, we conducted large-scale atomistic…
Calculations of the diffusion of a Au adatom on the dimer reconstructed Si(100)-2x1 surface reveal an interesting mechanism that differs significantly from a direct path between optimal binding sites, which are located in between dimer…
The uranium mononitride (UN) is a material considered as a promising candidate for Generation-IV nuclear reactor fuels. Unfortunately, oxygen in air affects UN fuel performance and stability. Therefore, it is necessary to understand the…