Essays about: "first principles calculations"

Showing result 1 - 5 of 18 essays containing the words first principles calculations.

  1. 1. First Principles Studies Of 2D Magnets

    University essay from

    Author : Yahya Fayazi; Linus Jacobsson; Folke Gustafsson; [2022]
    Keywords : 2D material; ab initio; magnet; Quantum Espresso; Density Functional Theory; DFT; CrCl3; CrBr3; CrI3; 2D material; 2 dimensionella material; två dimensionella material;

    Abstract : The aim of this project is to examine the electric and magneticproperties of three monolayer chromium trihalides when doped withdifferent transitions metals, that is CrXY_6, where X=(Mn,Fe,Co,Ni,V)and Y=(Cl,Br,I). The calculations were made using the software programQuantum Espresso that used density functional theory to solveSchrödinger’s equation. READ MORE

  3. 2. Development of visualization functions in CALFEM for Python

    University essay from Lunds universitet/Byggnadsmekanik; Lunds universitet/Institutionen för byggvetenskaper

    Author : Andreas Åmand; [2022]
    Keywords : CALFEM; Python; Finite Elements; Visualization; VTK; Vedo; ParaView; MATLAB; Technology and Engineering;

    Abstract : Visualizing results is an important part of Finite Element (FE) modeling. Many tools exist for visualizing these results, they are often part of complete software packages for FE analysis. These packages often rely on the user being familiar with FE analysis, making them unsuitable for use in teaching the FE Method. READ MORE

  4. 3. First principles DFT study of polyethylene insulation containing chemical impurities - implementing counterpoise correction

    University essay from KTH/Tillämpad fysik

    Author : Max Pierre; [2022]
    Keywords : Applied physics; HVDC cable; Polymer physics; Polyethylene; Density functional theory; Molecular dynamics; CP2K; GROMAC; Electron traps; Band gaps; Density of states; Tillämpad fysik; HVDC kabel; Polymerfysik; Polyeten; Täthetsfunktionalteori; Molekulärdynamik; CP2K; GROMACS; Elektronfällor; Bandgap; Tillståndstäthet;

    Abstract : Density functional theory (DFT) calculations of polyethylene (PE) HVDC cable insulation have been performed for systems containing four different chemical impurities: acetophenone, cumene, $\alpha$-methyl styrene and $\alpha$-cumyl alcohol. Systems were generated by molecular dynamics (MD) equilibration at four different temperatures relevant for cable insulation applications: 277 K, 293 K, 343 K and 363 K. READ MORE

  5. 4. Phase stability and mechanical properties of M4AlB4 (m=Cr, Hf, Mo, Nb, Ta, Ti, V, W, Zr) from first principles

    University essay from Linköpings universitet/Tunnfilmsfysik

    Author : Adam Carlsson; [2019]
    Keywords : MAB phase Cr4AlB4 Stability dynamical thermodynamical mechanical;

    Abstract : The recent discovery of Cr4AlB4, a laminated ternary metal boride belonging to the family of layered MAB-phases, where the transition metal boride layers are interleaved by an A layer, has spurred theoretical investigation for novel M4AlB4 phases. In this study, first-principles calculations were applied in order to investigate the thermodynamical stability and mechanical properties of M4AB4 where M = Cr, Hf, Mo, Nb, Ta, Ti, V, W, Zr while the A layer was kept fixed as Al. READ MORE

  6. 5. First principles calculations of 2D materials

    University essay from Uppsala universitet/Materialteori

    Author : Jacob Westholm; [2018]
    Keywords : ;

    Abstract : In this project, Density Functional Theory as implemented in Quantum Espressois used to calculate the electronic structures of monolayers and bulk of MoS2and WTe2. The calculations are carried out for four different types of pseudopotentialsgenerated using PSlibrary. READ MORE