Search for dissertations about: "interatomic potential"

Showing result 1 - 5 of 20 swedish dissertations containing the words interatomic potential.

2. 1. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen

   Author : Jiaying Xie; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Transition metal carbides; Transition metal nitrides; Transition metal carbo-nitrides; Lattice inversion method; Interatomic potential; Atomistic simulation; Metallurgical process engineering; Metallurgisk processteknik;

   Abstract : 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. READ MORE

4. 2. Acceptor-doped barium zirconate: Oxidation, hydration and space-charge formation

   Author : Anders Lindman; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; BaZrO3; space charge; point defects; oxidation; GW; hydration; density functional theory; grain boundaries; interatomic potential; perovskites;

   Abstract : 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. READ MORE

5. 3. Interatomic total-energy potentials for atomistic simulations of metallic systems

   Author : Jan Hartford; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; materials science; atom-in-jellium; atomistic approaches; DFT; GGA-PW91; density functional; effective medium theory; EMT; inhomogeneous electron gas; model potential; generalized gradient approximation;

   Abstract : .... READ MORE

6. 4. Solvent–Solute Interaction : Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies

   Author : Wandared Pokapanich; Olle Björneholm; Gunnar Öhrwall; Maxim Tchaplyguine; Arnaldo Naves de Brito; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Interatomic Coulombic Decay; ICD; Auger electron spectroscopy; AES; X-ray photoelectron spectroscopy; XPS; Ultra-violet spectroscopy; UPS; localized; delocalized; double ionization potential; DIP; two hole; final states; Water; H2O; Potassium chloride; KCl; Calcium chloride; CaCl2; Ammonium; NH4; Core hole; clock; lifetime; solvated; ion; alkali; halide; Coster Kronig; MAX-lab; BESSY; Liquid physics; Vätskefysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : 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. READ MORE

7. 5. Significance of grain boundaries for transport phenomena in graphene and proton-conducting barium zirconate

   Author : Edit Ahlberg Helgee; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; graphene; density functional theory; phonons; proton conduction; grain boundaries; BaZrO3; interatomic model potentials;

   Abstract : 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. READ MORE