Search for dissertations about: "VASP"

Showing result 1 - 5 of 14 swedish dissertations containing the word VASP.

2. 1. Theoretical modeling of molar volume and thermal expansion

   Author : Xiao-Gang Lu; Bo Sunsman; Michel Jacobs; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials science; first-principles calculations; ab initio; Calphad; Debye-Grüneisen model; thermodynamic properties; elastic modulus; volume; thermal expansivity; pressure; Thermo-Calc; VASP; element; carbide; nitride; Materialvetenskap; Materials science; Teknisk materialvetenskap;

   Abstract : Combination of the Calphad method and theoretical calculations provides new possibilities for the study of materials science. This work is a part of the efforts within the CCT project (Centre of Computational Thermodynamics) to combine these methods to facilitate modeling and to extend the thermodynamic databases with critically assessed volume data. READ MORE

4. 2. Ab Initio Investigation of Interfacial and Grain Boundary Properties of Metals and Alloys

   Author : Changle Li; Levente Vitos; Song Lu; Hongbin Zhang; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; Materials Science and Engineering; Teknisk materialvetenskap;

   Abstract : Phase interface (IF) and grain boundary (GB) are both common yet critical planar defects influencing the mechanical and physical properties of polycrystalline materials. Due to the complex nature of IFs and GBs in terms of structure and chemistry, determining the accurate excess energies associated with these defects is challenging for both experimental measurements and theoretical simulations. READ MORE

5. 3. Density Functional Study of Elastic Properties of Metallic Alloys

   Author : Liyun Tian; Levente Vitos; Wei Luo; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES;

   Abstract : Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. The aim of the thesis is to study these approaches by focusing on the local lattice distortion (LLD) and the crystal symmetry effects. READ MORE

6. 4. Carbon Effect on Mechanical Properties in Austenitic Steels - A DFT-based Study

   Author : Ruiwen Xie; Levente Vitos; Pär Olsson; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teknisk materialvetenskap; Materials Science and Engineering;

   Abstract : To study the effect of carbon interstitials in austenitic steels on plastic deformation mechanisms is the main goal of the present thesis. Using first-principlesmethods, the generalized stacking fault energy (GSFE) of C-alloyed γ-Fe is firstcalculated. The GSFE curve includes several prominent stacking fault energiesthat are fundamental for, e. READ MORE

7. 5. Pharmacological evaluation of the NO/cGMP signalling system

   Author : Anna Asplund Persson; Karl-Erik Andersson; Linköpings universitet; []
   Keywords : MEDICINE; MEDICIN;

   Abstract : Platelet activation and inhibition are tightly balanced processes, regulated by various endogenous molecules. In this regard, the endothelium plays a key role in mediating inhibition of platelets by releasing nitric oxide (NO) and cAMP-elevating prostaglandins. READ MORE