相关论文: A multiscale and multiphysics framework to simulat…
Nanocrystalline materials have been proposed for use in future fusion reactors due to their high grain boundary density that may act as a sink for irradiation-induced defects. We use molecular dynamics to model collision cascades in…
Self-irradiation damages resulting from fission processes are common phenomena observed in nuclear fuel containing (NFC) materials. Numerous $\alpha$-decays lead to local structure transformations in NFC materials. The damages appearing due…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
Design of nuclear materials with high radiation-tolerance has great significance1, especially for the next generation of nuclear energy systems2,3. Response of nano- and poly-crystals to irradiation depends on the radiation temperature,…
Dynamical structural defects exist naturally in a wide variety of solids. They fluctuate temporally, and hence can deteriorate the performance of many electronic devices. Thus far, the entities of such dynamic objects have been identified…
Understanding the role of confinement while crystallizing nanocrystals is very relevant for predicting their structure and physical properties. With this aim we perform Langevin dynamics simulations of nanocrystals of the model system of…
Modeling dynamics fracture in materials involves usage of hydrodynamic codes which solve basic conservation laws of mass, energy and momentum in space and time. This requires appropriate models to handle elastic-plastic deformation,…
Understanding failure in nanomaterials is critical for the design of reliable structural materials and small-scale devices that have components or microstructural elements at the nanometer length scale. No consensus exists on the effect of…
Nanocrystalline materials are promising candidates for future fusion reactor applications, due to their high density of grain boundaries which may serve as sinks for irradiation induced defects. We use molecular dynamics to simulate…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…
Spatial confinement in nanoporous media affects the structure, thermodynamics and mobility of molecular soft matter often markedly. This article reviews thermodynamic equilibrium phenomena, such as physisorption, capillary condensation,…
Newest developments in nuclear fission and fusion technology as well as planned long-distance space missions demand novel materials to withstand harsh, irradiative environments. Radiation-induced hardening and embrittlement are a concern…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Materials are subjected to energetic particles in a number of radiation environments,and are hence prone to undesirable (radiation) damage.We report here the superiority of the nanocrystalline phase over bulk for radiation tolerance under…
Neutron irradiation induces in steels nanostructural changes, which are at the origin of the mechanical degradation that these materials experience during operation in nuclear power plants. Some of these effects can be studied by using as…
Molecular dynamics (MD) simulations were employed with empirical potentials to study the effects of multilayer interfaces and interface spacing in Al-Ti nanolayers. Several model interfaces derived from stacking of close-packed layers or…
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the micro-scale of polycrystalline materials is presented. Micro-mechanics studies are commonly performed using the…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…