Sökning: "Anatoly Belonoshko"

Visar resultat 1 - 5 av 7 avhandlingar innehållade orden Anatoly Belonoshko.

1. 1. Atomistic Computer Simulations of Melting, Diffusion and Thermal Defects in High Pressure Solids

   Författare :Sergio Davis; Anatoly Belonoshko; Börje Johansson; Leonid Zhigilei; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Materials science; Teknisk materialvetenskap;

   Sammanfattning : The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and speci cally its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extremely high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations. A good sampling of techniques including classical and rst-principles Molecular Dynamics, and Metropolis Monte Carlo simulation have been applied in this study. LÄS MER

3. 2. Developing semi-empirical ab initio based potentials in materials modeling

   Författare :Jie Fu; Anatoly Belonoshko; Michael Odelius; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysik; Physics;

   Sammanfattning : Ab initiocalculation based on density function theory (DFT) is an accu-rate and efficient method for modelling material properties. It is performedby solving the Shrödinger equations with a few assumptions to obtain thephysical properties of the system. It is very computational demanding whendealing with large systems or long-time simulations. LÄS MER

4. 3. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

   Författare :Anders Gotte; Kersti Hermansson; Micael Baudin; Anatoly Belonoshko; Uppsala universitet; []
   Nyckelord :Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

   Sammanfattning : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. LÄS MER

5. 4. First-principles study of the multiple He trapping in defects in vanadium and SiC

   Författare :Ruihuan Li; Levente Vitos; Anatoly Belonoshko; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY;

   Sammanfattning : In fusion environment, large amount of helium (He) atoms are produced by transmutation along with structural damage in the structural materials, causing materials swelling and degrading of physical properties. In this thesis, using first-principles method, I examined the microscopic mechanism of He trapping in vacancies and voids in structural materials (vanadium solid and 6H–SiC composites). LÄS MER

7. 5. Atomistic modeling of materials under extreme pressure

   Författare :Tymofiy Lukinov; Anatoly Belonoshko; Levente Vitos; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysik; Physics;

   Sammanfattning : This thesis is dealing with simulation of polycrystalline materials underthe conditions of anisotropic pressure and temperature. Work has been carriedout in three steps:ˆ Research of the inuence of point defects and grain boundaries on theprocess of melting. LÄS MER