Related papers: Ab Initio Models of Dislocations
The field of Materials Science is concerned with, e.g., properties and performance of materials. An important class of materials are crystalline materials that usually contain ``dislocations'' -- a line-like defect type. Dislocation…
Dislocations are one-dimensional (1D) topological line defects where the lattice deviates from the perfect crystal structure. The presence of dislocations transcends condensed matter research and gives rise to a diverse range of emergent…
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…
The processes of radiation defects formation and evolution have been simulated in cubic dielectric crystals by the computational method of cellular automata. If suppose that the defects concentration as a parameter, which characterizes a…
Tubular crystals, two-dimensional lattices wrapped into cylindrical topologies, arise in many contexts, including botany and biofilaments, and in physical systems such as carbon nanotubes. The geometrical principles of botanical…
The fundamental dislocation processes of glide, climb, and annihilation are studied on diffusive time scales within the framework of a continuum field theory, the Phase Field Crystals (PFC) model. Glide and climb are examined for single…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
The restructuring process of diagenesis in the sedimentary rocks is studied using a percolation type model. The cementation and dissolution processes are modeled by the culling of occupied sites in rarefied and growth of vacant sites in…
We study the interplay between an isostructural critical point and dislocation mediated two-dimensional melting, using a combination of Landau and continuum elasticity theory. If dislocations are excluded, coupling to the elastic degrees of…
The internal energy associated with the defect microstructure of strongly deformed crystals provides an important driving force for grain boundary motion during recrystallization. Typical dislocation microstructures are strongly…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
We precisely and rigorously characterise the decay of elastic fields generated by dislocations in crystalline materials, focusing specifically on the role of multilattices. Concretely, we establish that the elastic field generated by a…
In small volumes, sample dimensions are known to strongly influence mechanical behavior, especially strength and crystal plasticity. This correlation fades away at the so-called mesoscale, loosely defined at several micrometers in both…
The theory of how low mass stars form from the collapse of a dense molecular cloud core has been well-established for decades. Thanks to significant progress in computing and numerical modelling, more physical models have been developed and…
A recently proposed generalised continuum theory of curved dislocations describes the spatial and temporal evolution of statistically stored and geometrically necessary dislocation densities as well as the curvature. The dynamics follow…
Discrete element modelling (DEM) is one of the most efficient computational approaches to the fracture processes of heterogeneous materials on mesoscopic scales. From the dynamics of single crack propagation through the statistics of crack…
Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean…
We present a systematic methodology for the accurate calculation of defect structures in supercells which we illustrate with a study of the neutral vacancy in silicon. This is a prototypical defect which has been studied extensively using…
A brief review of models to describe nuclear structure and reactions properties is presented, starting from the historical shell model picture and encompassing modern ab initio approaches. A selection of recent theoretical results on…