Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2010

Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface

Résumé

The Schottky defects at both the. at MgO(001) surface and the monatomic-step edge have been investigated by equilibrium molecular dynamics simulations. The formation enthalpy as a function of the distance between the Mg and O vacancies that form a Schottky defect have been calculated and discussed. We conclude that a step edge is a stable location for a vacancy. The migration mechanism has been elucidated and an intermediate state has been identified. The associated activation enthalpies have been determined in the 700-1100 K temperature range. Both magnesium and oxygen vacancies at the surface are very mobile and can play a role during the crystal growth.

Dates et versions

hal-01241543 , version 1 (10-12-2015)

Identifiants

Citer

Ekaterina Antoshchenkova, Marc Hayoun, Grégory Geneste, Fabio Finocchi. Thermodynamics and kinetics of the Schottky defect at terraces and steps on the MgO(001) surface. Physical Chemistry Chemical Physics, 2010, 12 (26), pp.7251-7257. ⟨10.1039/b923690b⟩. ⟨hal-01241543⟩
220 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More