Journal
PHYSICAL REVIEW B
Volume 80, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.184111
Keywords
ab initio calculations; aluminium; chromium; density functional theory; diffusion; Fermi level; impurities; iron; manganese
Funding
- National Science Foundation (NSF) [DMR-0510180, DMR-0205232, DMR-9983532, DMR-0122638, DMR-070055N, CISE-0202007]
- Materials Simulation Center
- Graduate Education and Research Services at the Pennsylvania State University
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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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