The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...
A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...
G115 steel has gained a growing interesting recently for its use in next-generation ultra-supercritical power plant applications. Due to the high densities of dislocations and lath martensite boundaries in G115 steel, interactions between solutes and dislo ...
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 ...
Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...
III-V semiconductor nanowires are, due to their unique properties, one of the most promising nanostructures developed in the last decades. However, the realization of commercial devices made of III-V nanowires, such as transistors and solar cells, has not ...
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 ...
The mechanical properties due to solid solution strengthening are explored within the single phase face-centered cubic (fcc) domain of the Co-Cr-Fe-Mn Ni high entropy alloy (HEA) system. This is achieved by combining an efficient and reproducible metallurg ...
We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...
