Sökning: "Supercell"

Visar resultat 1 - 5 av 7 uppsatser innehållade ordet Supercell.

  1. 1. 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. 2. Influence of strain and point defects on the Seebeck coefficient of thermoelectric CoSb3 : Inverkan av töjnings och punktdefekter på Seebeck-koefficienten för termoelektrisk CoSb3

    Master-uppsats, Malmö universitet/Fakulteten för teknik och samhälle (TS)

    Författare :Ibrahim Awala; [2021]
    Nyckelord :Cobalt antimonide; Thermoelectric; Strain; Seebeck coefficient; oxidation; DFT; DFT-MD;

    Sammanfattning : Many studies and experiments have been conducted over the years to find solutions to the electricity problem. This issue is not just related to how fossil fuels are dispensed. Also, the environmental concerns associated with using fossil fuels have become a severe issue, which is a major cause of environmental pollution and ozone layer damage. LÄS MER

  4. 3. Accelerating longitudinal spinfluctuation theory for iron at high temperature using a machine learning method

    Master-uppsats, Linköpings universitet/Teoretisk Fysik

    Författare :Marian Arale Brännvall; [2020]
    Nyckelord :Machine learning; longitudinal spin fluctuations; kernel ridge regression;

    Sammanfattning : In the development of materials, the understanding of their properties is crucial. For magnetic materials, magnetism is an apparent property that needs to be accounted for. There are multiple factors explaining the phenomenon of magnetism, one being the effect of vibrations of the atoms on longitudinal spin fluctuations. LÄS MER

  5. 4. Electronic structure calculations of defects in diamond for quantum computing : A study of the addition of dopants in the diamond structure

    Master-uppsats, Luleå tekniska universitet/Institutionen för teknikvetenskap och matematik

    Författare :Diana Elisa Murillo Navarro; [2019]
    Nyckelord :Density Functional Theory; Quantum computing; Diamond; Dopants; Quantum physics; NV color center;

    Sammanfattning : When doing computations on the negatively (positively) charged NV-center in diamond, the common procedure is to add (subtract) an electron from the system. However, when using periodic boundary conditions, this addition/subtraction of an electron from the supercell would result in a divergent electrostatic energy. LÄS MER

  7. 5. Near-local density approximation approach to one-dimensional lattice systems

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

    Författare :Basheer Joudeh; [2018]
    Nyckelord :DFT; Hartree; Hartree-Fock; LDA; BALDA; Mean-field; Hubbard; SOFT; Physics and Astronomy;

    Sammanfattning : Describing many-body quantum systems has been an analytically and computationally challenging task since the advent of quantum mechanics. However, in the past 50 years as a result of our technological advancement and the emergence of methods such as density-functional theory (DFT), we have taken crucial steps forward regarding our ability to study and understand large quantum systems. LÄS MER