Related papers: Atomistic mechanisms of binary alloy surface segre…
Friction between ordered, atomically smooth surfaces at the nanoscale (nanofriction) is often governed by stick-slip processes. To test long-standing atomistic models of such processes, we implement a synthetic nanofriction interface…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that…
Entanglement is one of the key measures of quantum correlations present in nanophotonic systems, with promising applications in quantum optics and beyond. Previous studies have shown that the degree of entanglement between two quantum dot…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
We study order transitions and defect formation in a model high-entropy alloy (CuNiCoFe) under ion irradiation by means of molecular dynamics simulations. Using a hybrid Monte-Carlo/molecular dynamics scheme a model alloy is generated which…
Segregation at surfaces of metal-covalent binary liquids is often non-classical and in extreme cases such as AuSi, the surface crystallizes above the melting point. In this study, we employ atomic-scale computational frameworks to study the…
We study the non-equilibrium coarsening dynamics of a binary liquid solvent around a colloidal particle in a presence of a time-dependent temperature gradient that emerges after temperature quench of a suitably coated colloid surface. The…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
The alleged existence of sluggish diffusion in high entropy alloys has drawn controversy. In high entropy alloys, and in general in all solids, transport properties are controlled by point defect concentration, which must be known before…
Dynamics of spectator matter break-up in non-central collisions of $^{197}$Au+ $^{197}$Au at 1000 AMeV are explored within framework of quantum molecular dynamics (QMD) model. The phase space of nucleons bound in intermediate mass fragments…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features…
Ceramic materials are widely used in high-strain-rate applications due to their exceptional strength-to-weight ratio. However, under these extreme conditions, spall failure becomes a critical concern, which is driven by a large hydrostatic…
Particle-based kinetic Monte Carlo simulations of neutral particles is one of the major computational bottlenecks in tokamak scrape-off layer simulations. This computational cost comes from the need to resolve individual collision events in…
Precipitation kinetics of Al3Zr and Al3Sc in aluminum supersaturated solid solutions is studied using cluster dynamics, a mesoscopic modeling technique which describes the various stages of homogeneous precipitation by a single set of rate…
The thermal stability of nanocrystalline (nc) Al has been studied by means of positron lifetime spectroscopy and X-ray diffraction (XRD), prepared by compacting nanoparticles under high pressures. Those nanoparticles were produced by the…
Simulated quantum annealing based on the path-integral Monte Carlo is one of the most common tools to simulate quantum annealing on classical hardware. Nevertheless, it is in principle highly non-trivial whether or not this classical…