Monovacancy and divacancy formation and migration in copper: A first-principles theory

被引：41

作者：

Andersson, DA ^{[1
]}

Simak, SI

机构：

[1] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

[3] Univ Gothenburg, SE-41296 Gothenburg, Sweden

[4] Uppsala Univ, Condensed Matter Theory Grp, Dept Phys, SE-75121 Uppsala, Sweden

[5] Uppsala Univ, Theoret Magnetism Grp, Dept Phys, SE-75121 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2004年 / 70卷 / 11期

关键词：

D O I：

10.1103/PhysRevB.70.115108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The formation and migration of monovacancies and divacancies in copper have been studied from first-principles in order to resolve the discrepancies between previously published experimental and theoretical data. The monovacancy and divacancy formation, migration and binding enthalpies as well as the formation volumes have been calculated in the framework of a plane-wave pseudopotential implementation of the density functional theory, with full structural relaxations included. The monovacancy and divacancy formation entropies have been estimated from experimental data by performing a least-squares analysis. We show that the complete set of first-principles data, taking into account the presence of both vacancies and divacancies as well as the temperature dependence of the formation enthalpies and entropies allow one to reproduce the Arrhenius plot of the total vacancy concentration and the diffusion coefficient, both in good agreement with the most accurate experiments.

引用

页码：115108 / 1

页数：7

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