Ab initio calculations of rare-earth diffusion in magnesium

被引：47

作者：

Huber, Liam ^{[1
]}

Elfimov, Ilya ^{[1
]}

Rottler, Joerg ^{[1
]}

Militzer, Matthias ^{[2
]}

机构：

[1] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z1, Canada

[2] Univ British Columbia, Ctr Met Proc Engn, Vancouver, BC V6T 1Z4, Canada

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 14期

基金：

加拿大自然科学与工程研究理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; SELF-DIFFUSION; MOLECULAR-DYNAMICS; ALLOYS; TRANSITION; ANISOTROPY; TEXTURE; CERIUM;

D O I：

10.1103/PhysRevB.85.144301

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have used density-functional theory to calculate activation energies for diffusion of Al, Ca, and several rare-earth (RE) elements in Mg. The predicted solute-vacancy binding and exchange energies increase and decrease, respectively, with increasing solute size. Using the eight-frequency model for hcp lattices we determined correlation factors for each solute. Both Ca and all RE elements exhibit significant correlation effects whose temperature dependence can be described by an Arrhenius behavior. The correlation effects increase the activation energy, which for these solutes still remains below that for self-diffusion.

引用

页数：7

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