Sökning: "density functional theory"

Visar resultat 6 - 10 av 111 uppsatser innehållade orden density functional theory.

  1. 6. Theoretical investigation of α-iron chromium carbide (α-Fe/Cr7C3) interfaces

    Master-uppsats, Malmö universitet/Institutionen för materialvetenskap och tillämpad matematik (MTM)

    Författare :Hussein Al-Hussein; [2023]
    Nyckelord :Alpha-iron; Chromium carbide; Cr7C3; Fe; Theoretical investigation; Orthorhombic; X-ray diffraction pattern; XRD; VASP; VESTA; Body-centered-cubic; Ferrite; Density functional theory; DFT; Surface relaxation; Simulation; Calculation; Energy relaxation; Slab models; Coherency; Surface energy; Interfacial energy; Alfa-järn; Kromkarbid; Cr7C3; Fe; Teoretisk undersökning; Ortorombisk; Röntgendiffraktion; XRD; VASP; VESTA; Ytenergi; Koherent; Simulering; Beräkning; Järnkarbid; DFT; Täthetsfunktionalanalys;

    Sammanfattning : This master thesis presents a theoretical investigation of the energy and stability of interfaces in iron-carbide compounds, specifically focusing on the α-Fe/Cr7C3 system. The study aims to fill the gap in knowledge regarding the surface energetics of these interfaces using Density Functional Theory (DFT). LÄS MER

  3. 7. Quantum mechanical modelling and electrochemical stability of sodium based glassy electrolyte for all-solid-state batteries

    Kandidat-uppsats, KTH/Materialvetenskap

    Författare :Carolina Falk; Linnéa Johansson; [2022]
    Nyckelord :Quantum mechanical modelling; solid state batteries; solid electrolyte; glassy electrolyte; density functional theory; electrochemical stability; Kvantmekanisk modellering; solida batterier; fast elektrolyt; elektrokemisk stabilitet;

    Sammanfattning : Increasing energy demand draws attention to new materials for improving current energy storage technologies. Particular interest is directed at solid state batteries and glass Na3ClO electrolyte is a promising candidate. LÄS MER

  4. 8. Full Configuration Interaction Model for 1-D Quantum System

    Kandidat-uppsats, Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Författare :Adam Asaad; [2022]
    Nyckelord :Physics and Astronomy;

    Sammanfattning : The many-body problem is one of the most challenging problems in physics due to the complexity emerging from the interactions of many quantum particles. Since the advent of computers with increasing power, computational methods have been very successful in providing insight and precise solutions to this problem. LÄS MER

  5. 9. Ab inito calculation of the formation energy of the sigma phases at 1000 Kelvin : With a five sublattice model for the ternary Iron-Chromium-Nickel system

    Kandidat-uppsats, KTH/Materialvetenskap

    Författare :Fabian Mathias Veid; [2022]
    Nyckelord :;

    Sammanfattning : This project investigates the σ-phase formation energy at 1000 Kelvin using Exact Muffin TIn Orbital (EMTO) method and considers the disordered local moment approach to handle the paramagnetism in a self-consistent manner. The sigma phase is detrimental and causes embrittlement when it occurs primarily in stainless steel and superalloys with Iron (Fe) and Chromium (Cr), which is why it is necessary to understand it better and therefore avoid it. LÄS MER

  7. 10. Photophysics of the polymer acceptor PF5-Y5 in organic photovoltaics : A first principles theory based study

    Master-uppsats, Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

    Författare :Anton Almén; [2022]
    Nyckelord :PF5-Y5; Non-fullerene-acceptor; NFA; polymer; fundamental; optical; gap; oxidation; reduction; exciton; binding; energy; oligomer; length; PF5-Y5; Non-fullerene-acceptor; NFA; polymer; fundamentalt; optiskt; gap; oxidation; reduktion; exciton; binding; energi; oligomerlängd;

    Sammanfattning : Non-fullerene Acceptors (NFAs) have gathered a great deal of interest for use inorganic photovoltaics (OPVs) due to recent breakthroughs in their power conversion efficiency and other advantages they offer over their Fullerene-based counterparts. In this work, a new promising non-fullerene polymer acceptor, PF5-Y5, have been studied using density functional theory and time-dependent density functional theory; and the effects that oligomer length, geometry relaxation and exchange-correlation interaction has on the exciton binding energies (the difference between optical and fundamental energy gaps) have been investigated. LÄS MER