Sökning: "Interatomic potential"
Visar resultat 1 - 5 av 20 avhandlingar innehållade orden Interatomic potential.
1. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen
Sammanfattning : The present work was initiated to investigate the stability, structural and thermodynamic properties of transition metal carbides, nitrides and carbo-nitrides by atomistic simulations and experimentations. The interatomic pair potentials of Cr-Cr, Mn-Mn, Fe-Fe, C-C, Cr-C, Mn-C, Fe-C, Cr-Fe, Cr-N and Mn-N were inverted by the lattice inversion method and ab initio cohesive energies, and then employed to investigate the properties of Cr-, Mn- and Fe-carbides by atomistic simulations in this work. LÄS MER
2. Acceptor-doped barium zirconate: Oxidation, hydration and space-charge formation
Sammanfattning : The current production and use of fossil fuels is not sustainable and new technologies are needed to become more independent of these fuels.The hydrogen economy, with the fuel cell as an efficient converter of chemical to electrical energy, is a desirable alternative.For this to become a reality, new materials with tailored properties are required. LÄS MER
3. Interatomic total-energy potentials for atomistic simulations of metallic systems
Sammanfattning : .... LÄS MER
4. Solvent–Solute Interaction : Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies
Sammanfattning : Aqueous solutions were studied using photoelectron and Auger spectroscopy, based on synchrotron radiation and a liquid micro-jet setup. By varying the photon energy in photoelectron spectra, we depth profiled an aqueous tetrabutylammonium iodide (TBAI) solution. LÄS MER
5. Significance of grain boundaries for transport phenomena in graphene and proton-conducting barium zirconate
Sammanfattning : Grain boundaries can have a significant influence on the properties of polycrystalline materials. When determining the type and extent of this influence it is frequently useful to employ computational methods such as density functional theory and molecular dynamics, which can provide models of the grain boundary structure at the atomistic level. LÄS MER