Search for dissertations about: "al ab initio"

Showing result 1 - 5 of 33 swedish dissertations containing the words al ab initio.

2. 1. Describing Interstitials in Close-packed Lattices: First-principles Study

   Author : Noura Al-Zoubi; Levente Vitos; Se Kyun Kwon; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Describing interstitial atoms in intermetallics or simple mono-atomic close-packed metals is a straightforward procedure in common full-potential calculations. One establishes a sufficiently large supercell, introduces the interstitial impurity and performs the electronic structure and total energy calculation. READ MORE

4. 2. Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys

   Author : Xun Sun; Levente Vitos; Andreas Blomqvist; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; High-entropy alloys; Phase stability; Elastic anisotropy; Brittle ductile transition; Pugh criterion; First-principles calculation; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. READ MORE

5. 3. Ab initio Interlayer Potentials For Metals and Alloys

   Author : Fuyang Tian; Levente Vitos; Nanxian Chen; Docent Kalevi Kokko; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Mobius inversion; Potentials; EMTO; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik;

   Abstract : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. READ MORE

6. 4. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure

   Author : Andreas Blomqvist; Rajeev Ahuja; Christopher Wolverton; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Diffusion; Catalysis; Adsorption; Random structure search; Hydrogen-storage materials; Phase-change materials; Defects and diffusion; Defekter och diffusion; Surfaces and interfaces; Ytor och mellanytor; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE

7. 5. Ab initio Investigation of Face-centered cubic High-Entropy Alloys

   Author : Xun Sun; Levente Vitos; Torbjörn Björkman; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; ab initio; high-entropy alloys; twinning; martensitic transformation; elastic properties; phase stability; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. READ MORE