Related papers: A general potential for molecular dynamics of ion-…
We modify the theory of nanoscale patterns produced by ion bombardment with concurrent impurity deposition to take into account the effect that the near-surface impurities have on the collision cascades. As the impurity concentration is…
Energetic particle irradiation of solids can cause surface ultra-smoothening, self-organized nanoscale pattern formation, or degradation of the structural integrity of nuclear reactor components. Periodic patterns including high-aspect…
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly…
The off-normal ion irradiation of semiconductor materials is seen to induce nanopatterning effects. Different theories are proposed to explain the mechanisms that drive self-reorganization of amorphisable surfaces. One of the prominent…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
Nanoparticle sintering remains a critical challenge in heterogeneous catalysis. In this work, we present a unified deep potential (DP) model for Cu nanoparticles on three Al$_2$O$_3$ surfaces ($\gamma$-Al$_2$O$_3$(100),…
With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular…
Molecular dynamics (MD) simulations of the zeta potential are so poor that it has become common to term their predictions 'apparent'. Here we demonstrate how zeta potentials that agree with measured values can be calculated by: (1)…
We propose a general impulsive model for scattering of molecules from a flat solid surface. It is assumed within the framework of this model that an encounter of an atom (or ion) with the surface is a series of elastic (in the direction…
The Sudden Approximation (SA) for scattering of atoms from surfaces is generalized to allow for double collision events and scattering from time-dependent quantum liquid surfaces. The resulting new schemes retain the simplicity of the…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The ion-bombardment induced nanopatterning of Si(001) has been simulated by atomistic simulations with and without Fe impurity. The surface contamination has been simulated by using a new force field developed for FeSi. This is a fitted…
In the continuum theory the time evolution of surfaces eroded by ion bombardment is modelled by stochastic partial differential equations (SPDEs). These determine the scaling regimes and universality classes of the evolving surfaces.…
Investigating atom-surface interactions is the key to an in-depth understanding of chemical processes at interfaces, which are of central importance in many fields -- from heterogeneous catalysis to corrosion. In this work, we present a…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Equilibration dynamics of hot oxygen atoms following O2 dissociation on Pd(100) and Pd(111) surfaces are investigated by molecular dynamics simulations based on a scalable neural network potential enabling first-principles description of O2…
Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…
Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains…
An ion and a polar molecule interact by an anisotropic ion-dipole potential scaling as $- \alpha \cos (\theta)/r^2$ at large distances. Due to its long-range character, it modifies the properties of angular wave functions, which are no…