Sökning: "Transition-metal nitrides and carbides"
Visar resultat 1 - 5 av 18 avhandlingar innehållade orden Transition-metal nitrides and carbides.
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. Reactivity of Transition-Metal Compounds from Electronic Structure
Sammanfattning : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. LÄS MER
3. Thermodynamic investigations of transition metal systems containing coabon and nitrogen
Sammanfattning : In view of the important applications of carbides and carbo-nitrides of transition metals in the heat-resistant and hard materials industries, the thermodynamic activities of Cr and Mn in the Cr-C, Fe-Cr-C, Mn-Ni-C and Mn-Ni-C-N systems have been studied in the present work by the use of the galvanic cell technique. CaF2single crystals were used as the solid electrolyte. LÄS MER
4. Growth and Mechanical Properties of Transition Metal Nitrides and Carbides
Sammanfattning : The atomic-scale dynamical processes at play during film growth cannot be resolved by even the most advanced experimental methods. As such, computational methods, and chiefly classical molecular dynamics, are the only available research tools to study these processes. LÄS MER
5. Towards a Chemisorption Model for Transition-Metal Nitrides and Carbides from Density-Functional Theory: A TiN and TiC Case Study
Sammanfattning : Since the 1960's, a number of models for chemisorption on metals has beenpresented, most notably the Anderson-Grimley-Newns model for metals and thed-band model of Hammer and Nørskov for transition metals. The intention of this thesis is to explore the adsorption on transition-metal nitrides andcarbides, technologically interesting materials (in, e. LÄS MER