Sökning: "DFT-calculations"

Visar resultat 1 - 5 av 12 uppsatser innehållade ordet DFT-calculations.

1. 1. Modelling Magnetism of hcp Iron under Earth’s Inner Core Conditions : Based on first-principle DFT calculations and Machine Learning

   Master-uppsats, Linköpings universitet/Teoretisk Fysik

   Författare :Linda Le; [2022]
   Nyckelord :Machine learning; Earth’s Inner Core; hcp Iron; Electronic structure magnetism; Density functional Theory; Local magnetic moments; Ab initio molecular dynamics; ASD-AIMD-MLLSF simulation;

   Sammanfattning : The structure of Earth’s core remains largely a mystery. The solid inner core is believed to exist in extreme pressure and temperature conditions comparable to 300 GPa and 6000 K and consists mainly of iron, Fe. LÄS MER

3. 2. 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

4. 3. A model for heterogenic catalytic conversion of carbon dioxide to methanol

   Kandidat-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi

   Författare :Elin Johannesson; [2020]
   Nyckelord :Carbon dioxide; methanol; heterogeneous catalysis; zinc oxide; computational chemistry; density functional theory;

   Sammanfattning : Since our society became industrialised, the levels of carbon dioxide in our atmosphere have been steadily rising, to the point where it in early 2020 at is 413 ppm. The high concentration is causing several troubling effects worldwide because of the increase in mean temperature that it creates, which causes longer draughts, more severe floods, and rising seawater levels to name a few. LÄS MER

5. 4. Carbon Nanotube Raman Spectra Calculations using Density Functional Theory

   L3-uppsats, Luleå tekniska universitet/Institutionen för teknikvetenskap och matematik

   Författare :Johan Jirlén; Emil Kauppi; [2017]
   Nyckelord :Density Functional Theory; DFT; Single-Walled Carbon Nanotubes; SWCNTs; Raman; Spectra; VASP;

   Sammanfattning : Utilizing density functional theory (DFT) the Vienna Ab initio Simulation Package (VASP) was used to calculate the Raman spectra for five single-walled carbon nanotubes (SWCNTs) with chiralities (4,4), (6,6), (8,0), (12,0) and (7,1). The radial breathing mode (RBM), when compared with experimental frequencies, shows good correlation. LÄS MER

7. 5. Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics

   Master-uppsats, Linköpings universitet/Teoretisk Fysik

   Författare :Davide Gambino; [2016]
   Nyckelord :Titanium nitride; Ti monovacancy migration; Non-equilibrium ab initio molecular dynamics; Color diffusion algorithm; Statistics for stochastic events;

   Sammanfattning : Transition metal nitrides (TMNs) refractory ceramic materials are  widely employed as wear-resistant protective coatings in industrial machining as well as diffusion barriers inhibiting migration of metal impurities from the interconnects to the semiconducting region of electronic devices. TiN is the prototype of this class of materials and the most studied among TMNs. LÄS MER