Essays about: "DFT-calculations"
Showing result 1 - 5 of 12 essays containing the word DFT-calculations.
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1. Modelling Magnetism of hcp Iron under Earth’s Inner Core Conditions : Based on first-principle DFT calculations and Machine Learning
University essay from Linköpings universitet/Teoretisk FysikAbstract : 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. READ MORE
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2. First principles DFT study of polyethylene insulation containing chemical impurities - implementing counterpoise correction
University essay from KTH/Tillämpad fysikAbstract : 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
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3. A model for heterogenic catalytic conversion of carbon dioxide to methanol
University essay from Linköpings universitet/Institutionen för fysik, kemi och biologiAbstract : 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. READ MORE
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4. Carbon Nanotube Raman Spectra Calculations using Density Functional Theory
University essay from Luleå tekniska universitet/Institutionen för teknikvetenskap och matematikAbstract : 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. READ MORE
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5. Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics
University essay from Linköpings universitet/Teoretisk FysikAbstract : 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. READ MORE