Search for dissertations about: "transition-metal carbides"

Showing result 6 - 10 of 35 swedish dissertations containing the words transition-metal carbides.

  2. 6. 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

  4. 7. Surface characterization of 2D transition metal carbides (MXenes)

    Author : Ingemar Persson; Per Persson; Justinas Palisaitis; Johanna Rosén; Vanya Darakchieva; Vincent Mauchamp; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : Research on two-dimensional (2D) materials is a rapidly growing field owing to the wide range of new interesting properties found in 2D structures that are vastly different from their three-dimensional (3D) analogues. In addition, 2D materials embodies a significant surface area that facilitates a high degree of surface reactions per unit volume or mass, that is imperative in many applications such as catalysis, energy storage, energy conversion, filtration, and single molecule sensing. READ MORE

  5. 8. A Theoretical Treatise on the Electronic Structure of Designer Hard Materials

    Author : Håkan Wilhelm Hugosson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; electronic structure; density functional theory; transition metal carbides; transition metal oxides; hard materials; designer materials; Fysik; Physics; Fysik; fysik; Physics;

    Abstract : The subject of the present thesis is theoretical first principles electronic structure calculations on designer hard materials such as the transition metal carbides and oxides. The theoretical investigations have been made in close collaboration with experimental research and have addressed both bulk electronic properties and surface electronic properties of the materials. READ MORE

  6. 9. 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. 10. Transition metal carbide nanocomposite and amorphous thin films

    Author : Olof Tengstrand; Lars Hultman; Per Eklund; Axel Flink; Allan Matthews; Linköpings universitet; []
    Keywords : ;

    Abstract : This thesis explores thin films of binary and ternary transition metal carbides, in the Nb-C, Ti-Si-C, Nb-Si-C, Zr-Si-C, and Nb-Ge-C systems. The electrical and mechanical properties of these systems are affected by their structure and here both nanocomposite and amorphous thin films are thus investigated. READ MORE