Essays about: "ab initio"

Showing result 21 - 25 of 40 essays containing the words ab initio.

  1. 21. Optimization of VASP simulations relating toradiation damage in materials

    University essay from KTH/Skolan för teknikvetenskap (SCI)

    Author : Daniel Karlsson; Amanda Salvolainen Rasmussen; [2017]
    Keywords : ;

    Abstract : One of the challenges with nuclear reactors is choosing materials that can endure intense levels of radiation. When irradiating a material, the atoms starts a process of ballistic collisions, but it can also lead to radioactive decay or transmutation of the material. READ MORE

  3. 22. Ab Initio Characterization of Conical Intersections Related to Chemiluminescence in Methylated 1,2-Dioxetanes

    University essay from Uppsala universitet/Teoretisk kemi

    Author : Brakestad Anders; [2017]
    Keywords : ;

    Abstract : .... READ MORE

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

    University essay from Luleå tekniska universitet/Institutionen för teknikvetenskap och matematik

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

    Abstract : 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

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

    University essay from Linköpings universitet/Teoretisk Fysik

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

    Abstract : 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

  6. 25. A Space-Time Study of the Electron-Electron Interaction in High-TC Parent Compound La2CuO4: In Search of an Attractive Effective Interaction

    University essay from Lunds universitet/Matematisk fysik; Lunds universitet/Fysiska institutionen

    Author : Tor Sjöstrand; [2016]
    Keywords : Physics and Astronomy;

    Abstract : The superconductivity under doping in the famous cuprate compounds is believed to originate in the CuO2 planes. The mediator of pairing is generally accepted to be induced from electronic degrees of freedom. READ MORE