Sökning: "first principles calculations"

Visar resultat 1 - 5 av 24 uppsatser innehållade orden first principles calculations.

  1. 1. Kartläggning och förbättring av internt logistikflöde

    Uppsats för yrkesexamina på grundnivå, Linnéuniversitetet/Institutionen för maskinteknik (MT)

    Författare :Jenan Alhasan; Dat Nguyen; [2023]
    Nyckelord :Materialflöde; kartläggning; intern logistik; lean-produktion; värdeflödesanalys; spagettidiagram;

    Sammanfattning : Globalisation has led to increased competition among companies, operating both locally and internationally. As a result, it has become crucial to stand out on the market by working cost-effectively, meeting customer requirements, offering short delivery times, smart material planning, among other things. LÄS MER

  3. 2. First Principles Studies Of 2D Magnets

    Kandidat-uppsats,

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

    Sammanfattning : 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. LÄS MER

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

    Uppsats för yrkesexamina på avancerad nivå, Lunds universitet/Byggnadsmekanik; Lunds universitet/Institutionen för byggvetenskaper

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

    Sammanfattning : 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. LÄS MER

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

    Master-uppsats, KTH/Tillämpad fysik

    Författare :Max Pierre; [2022]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

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

    Master-uppsats, Linköpings universitet/Tunnfilmsfysik

    Författare :Adam Carlsson; [2019]
    Nyckelord :MAB phase Cr4AlB4 Stability dynamical thermodynamical mechanical;

    Sammanfattning : 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. LÄS MER