3d transition metal impurities in aluminum: A first-principles study

被引：62

作者：

Mantina, M. ^{[1
]}

Shang, S. L. ^{[1
]}

Wang, Y. ^{[1
]}

Chen, L. Q. ^{[1
]}

Liu, Z. K. ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 18期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; aluminium; chromium; density functional theory; diffusion; Fermi level; impurities; iron; manganese; AUGMENTED-WAVE METHOD; ELECTRONIC-STRUCTURE; DILUTE ALLOYS; AB-INITIO; DIFFUSION-COEFFICIENTS; MAGNETIC-PROPERTIES; NICKEL; IRON; AL; FE;

D O I：

10.1103/PhysRevB.80.184111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, appropriate description of interactions of 3d transition metals in aluminum (Al-3d) is attained from first-principles using LDA+U potential within density-functional theory. By reproducing diffusion coefficients of 3d transition metals in aluminum in agreement with reliable data from experiments, activation energies, and diffusion prefactors along with different aspects of the Al-3d systems are presented. Al alloy with dilute concentration of 3d solutes Fe, Cr, or Mn is magnetic. The physics underlying the anomalously low diffusivities of 3d solutes in Al is discussed.

引用

页数：7

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