Search for dissertations about: "transition metal alloys"

Showing result 1 - 5 of 70 swedish dissertations containing the words transition metal alloys.

2. 1. Transition Metal Nitrides : Alloy Design and Surface Transport Properties using Ab-initio and Classical Computational Methods

   Author : Davide G. Sangiovanni; Valeriu Chirita; Lars Hultman; Paul Mayrhofer; Linköpings universitet; []
   Keywords : ;

   Abstract : Enhanced toughness in brittle ceramic materials, such as transition metal nitrides (TMN), is achieved by optimizing the occupancy of shear-sensitive metallic electronic-states. This is the major result of my theoretical research, aimed to solve an inherent long-standing problem for hard ceramic protective coatings: brittleness. READ MORE

4. 2. Transition metal and alloy catalysts in the light of computational materials modelling

   Author : Ageo Meier de Andrade; Peter Broqvist; Jolla Kullgren; Elsebeth Schröder; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; dispersion corrections; density functional analysis; transition metal; alloys; work function; lignin valorization; keto-enol tautomerization; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Abstract : This thesis is built around two pillars. One is heterogeneous catalysis in the broader context of green chemistry. The focus here is on identifying catalytically active materials suitable for the valorization of renewable feedstocks. READ MORE

5. 3. 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

6. 4. Ab Initio Simulations of Transition Metal Alloys: Towards the Multiscale Modeling

   Author : Leonid Pourovskii; Igor Abrikosov; Bruce Harmon; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; first principles simulations; transition metal alloys; surface segregations; fully-relativistic method; Monte Carlo method; Fysik; Physics; Fysik; fysik; Physics;

   Abstract : The present thesis concerns applications of first principles electronic structure calculations in conjunction with methods of statistical mechanics for simulations of transition metal alloys both in the bulk and at surfaces.A fully relativistic generalization of the exact muffin-tin orbitals (EMTO) method has been developed. READ MORE

7. 5. 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