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

被引：10

作者：

Antoshchenkova, Ekaterina ^{[1
]}

Hayoun, Marc ^{[1
]}

Geneste, Gregory ^{[2
]}

Finocchi, Fabio ^{[3
]}

机构：

[1] Ecole Polytech, CNRS, Solides Irradies Lab, CEA DSM, F-91128 Palaiseau, France

[2] DIF, DAM, CEA, F-91297 Arpajon, France

[3] UPMC Univ Paris 06, Inst Nanosci Paris, CNRS, UMR 7588, F-75015 Paris, France

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 26期

关键词：

ENERGETICS; OXIDES;

D O I：

10.1039/b923690b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：7251 / 7257

页数：7

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