Sökning: "Coherent-Potential Approximation"
Visar resultat 1 - 5 av 6 uppsatser innehållade orden Coherent-Potential Approximation.
1. Elastic constants and sound velocities of Fe0.87Mn0.13 random alloy from first principles
Kandidat-uppsats, Teoretisk Fysik; Tekniska högskolanSammanfattning : In this study the elastic properties of a fcc Fe0.87Mn0.13 random alloy are studied by ab initio calculations. Ground state lattice parameters and elastic properties are calculated with Density Functional Theory using the Exact Muffin-Tin Orbital method and the Coherent Potential Approximation. LÄS MER
2. Elastic Properties of Fe-Ni-Mg at High Pressure from First-Principles Study
Magister-uppsats, Institutionen för fysik, kemi och biologiSammanfattning : The purpose of this diploma project has been to investigate the elastic properties of hexagonal close-packed Fe-Ni-Mg alloys at high pressure. Recent research has suggested that iron and magnesium can form an alloy under high pressure because of the great compressibility of the magnesium atoms. LÄS MER
3. A first principles study of the thermodynamics of phase separating systems -The examples RhPd and AlZn-
Magister-uppsats, Institutionen för fysik, kemi och biologiSammanfattning : A screened GPM approach in an EMTO-CPA framework was investigated in order to study its ability of describing transition temperatures in phase separating systems, i. e. systems giving either a random or a cluster structure depending on the temperature and the relative concentration of the ingoing atoms of the binary alloy used for the study. LÄS MER
4. First-Principles Study of Elastic Properties of Fe-Mg alloy at Earth’s core pressure
Kandidat-uppsats, Institutionen för fysik, kemi och biologiSammanfattning : The purpose of this thesis has been to investigate the elastic properties of an fcc FeMg alloy with 10 at.% magnesium under high pressure. LÄS MER
5. First-Principles calculations of Core-Level shifts in random metallic alloys: The Transition State Approach
Uppsats för yrkesexamina på grundnivå, Institutionen för fysik, kemi och biologiSammanfattning : The overall aim of this thesis is to compare different methods for calculation of Core-Level shifts in metallic alloys. The methods compared are the Initial State model, the Complete screening and the Transition state model. Core-level shifts can give information of chemical bonding and about the electronic structure in solids. LÄS MER