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

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Abstract

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.

Original languageEnglish (US)
Article number184111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number18
DOIs
StatePublished - Nov 18 2009

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Aluminum
Transition metals
solutes
transition metals
Impurities
aluminum
impurities
diffusivity
diffusion coefficient
activation energy
density functional theory
physics
Density functional theory
Physics
Activation energy
interactions
Experiments

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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title = "3d transition metal impurities in aluminum: A first-principles study",
abstract = "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.",
author = "M. Mantina and Shunli Shang and Yi Wang and Long-qing Chen and Zi-kui Liu",
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T1 - 3d transition metal impurities in aluminum

T2 - A first-principles study

AU - Mantina, M.

AU - Shang, Shunli

AU - Wang, Yi

AU - Chen, Long-qing

AU - Liu, Zi-kui

PY - 2009/11/18

Y1 - 2009/11/18

N2 - 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.

AB - 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.

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DO - 10.1103/PhysRevB.80.184111

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