Essays about: "Coherent-Potential Approximation"

Showing result 1 - 5 of 6 essays containing the words Coherent-Potential Approximation.

  1. 1. Elastic constants and sound velocities of Fe0.87Mn0.13 random alloy from first principles

    University essay from Teoretisk Fysik; Tekniska högskolan

    Author : Jesper Norell; [2012]
    Keywords : DFT; elastic constants; sound velocities; random alloys; Fe; Mn; first principles;

    Abstract : 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. READ MORE

  3. 2. Elastic Properties of Fe-Ni-Mg at High Pressure from First-Principles Study

    University essay from Institutionen för fysik, kemi och biologi

    Author : Robert Johansson; [2010]
    Keywords : elastic properties modulus pressure iron alloys dft;

    Abstract : 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. READ MORE

  4. 3. A first principles study of the thermodynamics of phase separating systems -The examples RhPd and AlZn-

    University essay from Institutionen för fysik, kemi och biologi

    Author : Jimmy Johansson; [2009]
    Keywords : Density Functional Theory; Phase Separating Alloy; Coherent Potential Approximation; Exact Muffin Tin Orbital method; Generalized Perturbation Method;

    Abstract : 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. READ MORE

  5. 4. First-Principles Study of Elastic Properties of Fe-Mg alloy at Earth’s core pressure

    University essay from Institutionen för fysik, kemi och biologi

    Author : Ulf Kargén; [2008]
    Keywords : Density Functional Theory; EMTO; Earth’s core; High-Pressure Alloying; Fe-Mg alloy; Elastic Constants;

    Abstract : The purpose of this thesis has been to investigate the elastic properties of an fcc FeMg alloy with 10 at.% magnesium under high pressure. READ MORE

  6. 5. First-Principles calculations of Core-Level shifts in random metallic alloys: The Transition State Approach

    University essay from Institutionen för fysik, kemi och biologi

    Author : Christian Göransson (Asker); [2004]
    Keywords : Theoretical physics; Density-functional theory; Random Alloys; Coherent-Potential Approximation; Transition-State model; Complete Screening; Teoretisk fysik;

    Abstract : 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. READ MORE