TY - JOUR
T1 - 3d transition metal impurities in aluminum
T2 - A first-principles study
AU - Mantina, M.
AU - Shang, S. L.
AU - Wang, Y.
AU - Chen, L. Q.
AU - Liu, Z. K.
N1 - Funding Information:
This work was supported by the National Key Research and Development Program of China (2020YFA0709700, 2016YFE0201600), China National Funds for Distinguished Young Scientists (51625201), the National Natural Science Foundation of China (52072087), and the Guangdong Key Research and Development Program of China (2020B010169002).
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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U2 - 10.1103/PhysRevB.80.184111
DO - 10.1103/PhysRevB.80.184111
M3 - Article
AN - SCOPUS:73349085268
SN - 1098-0121
VL - 80
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 18
M1 - 184111
ER -