Parcourir par sujet "GRAIN-BOUNDARY"
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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 ... -
Ni3+ adsorbate dynamics on a NiO(001) surface
(2006)We present results concerning the dynamical behavior of a Ni3+ adsorbate on a NiO(001) surface obtained by molecular dynamics simulations. In a first place, we examined at low temperature the position of the Ni3+ ion as ... -
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 ...