Essays about: "VASP"

Showing result 6 - 8 of 8 essays containing the word VASP.

  1. 6. 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. 7. 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

  4. 8. Defects in ceria

    University essay from Institutionen för fysik, kemi och biologi

    Author : Marcus Gidby; [2009]
    Keywords : ceria; cerium dioxide; frenkel defects; oxygen defects; SOFC; DFT; density functional theory; first principles calculations; LDA U; VASP;

    Abstract : The solid oxide fuel cell (SOFC) technology has been under research since thelate 1950s, and most of the research has been on designs utilizing yttria stabilized zirconia (YSZ) as the electrolyte of choice. However, the SOFC technology has the major drawback of requiring high operation temperatures (up to 1000 degrees Celcius), so research of alternative materials have come into interest that would possibly require a lower working temperature without any significant loss of conductivity. READ MORE