Search for dissertations about: "transition metal carbides and nitrides"

Showing result 1 - 5 of 18 swedish dissertations containing the words transition metal carbides and nitrides.

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. Reactivity of Transition-Metal Compounds from Electronic Structure

   Author : Aleksandra Vojvodic; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; magnetic edge states; electronic structure; density-functional theory; growth; surface states and resonances; nitrides; density of states; hydrodesulphurisation; sulphides; steam reforming; transition-metal carbides; Bronsted-Evans Polanyi relation; scaling relations; adsorption; descriptor; reactivity; catalysis;

   Abstract : 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. READ MORE

5. 3. Thermodynamic investigations of transition metal systems containing coabon and nitrogen

   Author : Lidong Teng; Seshadri Seetharaman; Tooru Matsumiya; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials science; thermodynamic activity; galvanic cell technique; transition metal carbides; transition metal nitrides; phase equilibrium; Materialvetenskap; Materials science; Teknisk materialvetenskap;

   Abstract : 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. READ MORE

6. 4. Growth and Mechanical Properties of Transition Metal Nitrides and Carbides

   Author : Daniel Edström; Valeriu Chirita; Lars Hultman; Denis Music; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : 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. READ MORE

7. 5. Towards a Chemisorption Model for Transition-Metal Nitrides and Carbides from Density-Functional Theory: A TiN and TiC Case Study

   Author : Aleksandra Vojvodic; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Titanium; Titanium nitride; Transition-metal nitrides and carbides;

   Abstract : 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. READ MORE