Browsing by Subject "NICKEL-OXIDE"
Now showing items 1-8 of 8
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Cation adatom diffusion on the NiO(001) surface by molecular dynamics simulation
(2001)We present results concerning the diffusion of Ni2+ adatom on the (001) surface of NiO obtained by molecular dynamics simulations based on a rigid ion potential model. A wide temperature region was covered ranging from ... -
Cation vacancy diffusion on the NiO(001) surface by molecular dynamics simulations
(1999)We present results concerning the cation vacancy diffusion mechanisms occurring on the NiO(001) surface along with their corresponding migration energies. Using a rigid ion potential and molecular dynamics simulations we ... -
Molecular dynamics simulation of the atomic structure of a NiO tilt grain boundary at high temperature
(2000)The detailed atomic structure of the Sigma 5(310)[001] tilt grain boundary is still the subject of controversy since the structures deduced from high-resolution electron microscopy (HREM) experiments differ from those ... -
Molecular dynamics simulation study of Ni2+ adatom diffusion on the NiO (001) surface
(2001)Using molecular dynamics simulations we studied the cation adatom diffusion on the NiO(001) surface. We found that there are two equilibrium adatom positions: one over an oxygen ion, that is raised by as much as 30% at ... -
Oxygen adatom diffusion on the NiO(001) surface by molecular dynamics simulation
(2002)We present results concerning the diffusion processes of O2- adatom on the NiO(0 0 1) surface obtained by molecular dynamics simulations based on a rigid ion potential model. We covered a temperature region from 0.37T(m) ... -
Vibrational and topological properties of selected NiO surfaces
(2006)We present a study of the vibrational properties of the (100) and (110) surfaces of nickel oxide. We performed molecular dynamics simulations over a wide temperature range and we calculated the phonon local density of ... -
Vibrational properties of a Sigma 5(310) 001 NiO grain boundary as a function of temperature: A molecular dynamics simulation
(2002)In this communication we present results concerning the study of the vibrational properties of a Sigma5(310)[001] NiO grain boundary by molecular dynamics simulations. The phonon density of states of the cation and anion ... -
Vibrational properties of a Sigma 5(310) 001 NiO grain boundary: a local analysis by molecular dynamics simulation
(2002)Using molecular dynamics and a rigid ion potential we studied the vibrational properties of a Sigma5(310)[001] tilt grain boundary in NiO. We calculated the local density of states and the mean square displacement (MSD) ...