An Atomistic Simulation Method for Oxygen Impurities in Aluminium Based on Variable Charge Molecular Dynamics
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Degradation of mechanical properties due to nanometric irradiation induced defects is one of the challenging issues in designing ferritic materials for future nuclear fusion reactors. Various types of defects, namely dislocation loops, voids, He bubbles an ...
Polycrystalline materials with crystallite diameters below hundred nanometer exhibit extraordinary strength which goes along with a decrease in ductility. In order to tailor tough materials, which combine strength and ductility, the underlying deformation ...
The application of discrete dislocation (DD) dynamics methods to study materials with realistic yield stresses and realistic cohesive strengths requires new algorithms. Here, limitations of the standard algorithms are discussed, and then new algorithms to ...
Atomistic models for friction suffer from the severe length- and time-scale restrictions of molecular dynamics. Even when they yield good qualitative results, it is difficult to draw meaningful quantitative conclusions from them. In this presentation, a no ...
Helium atoms are known to have a significant impact on materials used in fission and fusion reactors. In particular, the presence of helium atoms can change the mechanical properties and degrade the lifetime of reactors. In order to develop the helium-resi ...
Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in prac ...
Microstructural control is a key aspect in producing ceramics with tailored properties and is often achieved by using dopants in a rather empirical fashion. Atomic scale simulations could provide much needed insight but the long-standing challenge of linki ...
The interactions between 60 degrees dislocation pile-ups with grain boundaries (GBs) are studied using multiscale modeling. Careful quantitative analyses of complex processes associated with 60 degrees dislocation absorption and transmission phenomena at S ...
Fracture in metals is controlled by material behavior around the crack tip where size-dependent plasticity, now widely demonstrated at the micron scale, should play a key role. Here, a physical origin of the controlling length scales in fracture is identif ...
Coupled grain boundary motion was simulated in a three-dimensional nanocrystalline Al grain boundary network using molecular dynamics. It is shown that, in spite of the triple junction constraints, a symmetrical Sigma 75 tilt boundary can migrate during th ...