Related papers: Large scale quantum simulations: C_60 impacts on a…
We report on a computational study of the clean and oxygen-covered Rh(110) surface, based on density-functional theory within the local-density approximation. We have used plane-wave basis sets and Vanderbilt ultra-soft pseudopotentials.…
We investigate theoretically the progressive coating of C60 by several sodium atoms. Density functional calculations using a nonlocal functional are performed for NaC60 and Na2C60 in various configurations. These data are used to construct…
Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…
The surface impact and collisions of particle-laden nanodrops are studied using molecular dynamics computer simulations. The drops are composed of Lennard- Jones dimers and the particles are rigid spherical sections of a cubic lattice, with…
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…
We present a multi-model simulation approach, targeted at understanding the behavior of comminution and the effect of grinding aids (GAs) in industrial cement mills. On the atomistic scale we use Molecular Dynamics (MD) simulations with…
We present a complete systematically theoretical study of multifragmentation for asymmetric colliding nuclei for heavy-ion reactions in the energy range between 50 MeV/nucleon and 600 MeV/nucleon by using soft and hard equations of state.…
The effects of cluster correlations have been studied in the $^{12}$C + $^{12}$C reaction at 50 MeV/nucleon, using three AMD models, the AMD (AMD/D) without any additional cluster correlations, AMD/D-COALS with nucleon correlations based on…
The assembly of colloidal cubic diamond is a challenging process since the shape and interaction parameters and the thermodynamic conditions where this structure is stable are elusive. The simultaneous use of shape-anisotropic particles and…
Fusion reactions of heavy ions are investigated by employing a simple stochastic semi-classical model which includes the coupling between relative motion and low frequency collective surface modes of colliding ions similarly to the quantal…
Molecular dynamics simulations of 3C-SiC have been performed as a function of pressure and temperature. These simulations treat both electrons and atomic nuclei by quantum mechanical methods. While the electronic structure of the solid is…
C60-functionalized tips are used to probe C60 molecules on Cu(111) with scanning tunneling and atomic force microscopy. Distinct and complex intramolecular contrasts are found. Maximal attractive forces are observed when for both molecules…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
Impact processes of nanoclusters subject to thermal fluctuations are investigated, theoretically. In the former half of the paper, we discuss the basis of quasi-static theory. In the latter part, we carry out the molecular dynamics…
We present tight-binding molecular dynamics simulations of the structural modifications that result from the "thermal spike" that occurs during the passage of a heavy fast ion through a thin diamond or amorphous carbon layer, and the…
Impact phenomena of nanoclusters subject to thermal fluctuations are numerically investigated. From the molecular dynamics simulation for colliding two identical clusters, it is found that the restitution coefficient for head-on collisions…
Based on the isospin-dependent quantum molecular dynamics (IQMD) model, we aim to understand the effect of target fragmentation on various quantities i.e. collision rate, fragments multiplicity etc by simulating the collision between…
Zero-dimensional nanocrystals, as obtained by chemical synthesis, offer a broad range of applications, as their spectrum and thus their excitation gap can be tailored by variation of their size. Additionally, nanocrystals of the type ABC…
The simulation of the transition sequence of superheated Type I superconducting granules (SSG) in disordered suspensions when an external magnetic field is slowly increased from zero has been studied. Simulation takes into account…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…