Search for dissertations about: "lattice constants calculations"

Showing result 1 - 5 of 31 swedish dissertations containing the words lattice constants calculations.

2. 1. Lattice dynamics : From fundamental research to practical applications

   Author : Johan Tidholm; Igor A. Abrikosov; Olle Hellman; Ferenc Tasnadi; Gerd Steinle-Neumann; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : The reason to perform calculations in material science usually falls into one of two categories: to predict or explain the origin of material properties. This thesis covers first-principle calculations for solids at extreme conditions, from both of the two mentioned categories. READ MORE

4. 2. Effects of disorder in metallic systems from First-Principles calculations

   Author : Christian Asker; Igor Abrikosov; Jörg Neugebauer; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Iron; Nickel; Magnesium; Manganese; Molybdenum; Zirconium; Elastic Constants; High pressure; Earth s core; Density-functional theory; Ab-initio; First-Principles; Core-level shifts; Molecular Dynamics; Phonons; Dynamical Instability; Condensed matter physics; Kondenserade materiens fysik; Computational physics; Beräkningsfysik;

   Abstract : In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. READ MORE

5. 3. Development and application of techniques for predicting and analysing phonon-derived materials properties

   Author : Fredrik Eriksson; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Lattice Thermal Conductivity; Force Constants; Green- Kubo; Peierls-Boltzmann Transport; Molecular Dynamics;

   Abstract : The thermodynamic properties of materials are of great interest for both scientists and engineers. A large contribution to many properties stems from the vibrational motion of the atoms in the material. An understanding of the dynamics of the vibrating atoms is therefore important for many other areas as well, including, e.g. READ MORE

6. 4. Materials Design from ab initio Calculations

   Author : Sa Li; Börje Johansson; Rajeev Ahuja; Gilles Hug; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; DFT; MAX; Optics; phase transition; phonon; EOS; Fysik; Physics; Fysik;

   Abstract : This thesis presents a theoretical study of bulk materials using ab initio methods based on the density functional theory (DFT).Crystallographic structural phase transformations and phase stability for 5f-dioxides, ABO3 perovskites, and ABO4 compounds have been extensively studied. READ MORE

7. 5. First-principles calculations of polymer interactions

   Author : Jesper Kleis; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; polymer structure; polyvinylchloride.; polypropylene; polyethylene; sparse material systems; Density functional theory; polymer interactions; van der Waals interaction; polymer crystal; soft matter; DFT;

   Abstract : This thesis reports on studies of interactions in sparse matter by first-principles calculations, in particular polymeric systems. The focus is on the three unbranched simple polymers: polyethylene (PE), isotactic polypropylene (PP) and isotactic polyvinylchloride (PVC), which together represent an important class of materials that form complexes stabilized by weak but long-range dispersive interactions. READ MORE