The goal of this thesis is to explore the "neglected" third dimension of layered materials, by studying the interlayer charge dynamics through dc conductivity, optical spectroscopy and ab-initio calculations. This project was designed to respond to the gro ...
Strengthening, i.e. increased stress required to move a dislocation, in dilute or complex alloys arises from the totality of the interaction energies between the solutes and an individual dislocation. Prevailing theories for strengthening in bcc alloys con ...
The martensitic phase transformation in steel is one of the most famous solid state transformation because of its contribution in the development of the modern industry. This transformation from a face-centered cubic (FCC) high temperature phase, called th ...
Large scale 3D atomistic simulations are performed to study the interaction between a curved dislocation with a dominant screw character and a Coherent Twin Boundary (CTB). Three FCC metals (Al, Cu and Ni) are addressed using 6 embedded-atom method (EAM) p ...
The crystal structure of [ZnCl2(NH3)(2)], diamminedichloridozinc, was reinvestigated at low temperature, revealing the positions of the hydrogen atoms and thus a deeper insight into the hydrogen-bonding scheme in the crystal packing. In comparison with pre ...
Knowledge of the atomic-level structure is key to understanding and predicting properties of materials. X-ray diffraction (XRD) is the methods of choice for structures containing well-defined long-range order. However, many materials contain various degree ...
Edge dislocations are frequently found in epitaxial BiFeO3 multiferroic thin films and are expected to exhibit distinctive and localized magnetoelectric properties. However, an exhaustive characterization of these dislocations at the atomic level has to da ...
Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...
A modification to the empirical Olson-Cohen strain-induced austenite to martensite transformation kinetic model is proposed. The proposed kinetic model accounts for the stress state at the grain level and the crystallography of the transformation mechanism ...
The mechanical strength of metals depends on their resistance against various microscopic
deformation processes. In ductile metals, the most important process is shearing of the crystal
lattice by dislocations. One of the fundamental aspects of dislocation ...
