First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model

S. Ganeshan, L. G. Hector, Zi-kui Liu

Research output: Contribution to journalArticle

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Abstract

Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > DMg-Zn > DMg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that DMg-Zn overlaps with DMg-Al at high temperatures and DMg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.

Original languageEnglish (US)
Pages (from-to)3214-3228
Number of pages15
JournalActa Materialia
Volume59
Issue number8
DOIs
StatePublished - May 1 2011

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Impurities
Local density approximation
Electronic density of states
Lattice vibrations
Charge density
Temperature
Density functional theory
Activation energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

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abstract = "Diffusion in dilute Mg-X alloys, where X denotes Al, Zn, Sn and Ca impurities, was investigated with first-principles density functional theory in the local density approximation. Impurity diffusion coefficients were computed as a function of temperature using the 8-frequency model which provided the relevant impurity and solvent (Mg) jump frequencies and correlation factors. Minimum energy pathways for impurity diffusion and associated saddle point structures were computed with the climbing image nudged elastic band method. Vibrational properties were obtained with the supercell (direct) method for lattice dynamics. Calculated diffusion coefficients were compared with available experimental data. For diffusion between basal planes, we find D Mg-Ca > DMg-Zn > DMg-Sn > D Mg-Al, where D is the diffusion coefficient. For diffusion within a basal plane, the same trend holds except that DMg-Zn overlaps with DMg-Al at high temperatures and DMg-Sn at low temperatures. These trends were explored with charge density contours in selected planes of each Mg-X alloy, the variation of the activation energy for diffusion with the atomic radius of each impurity and the electronic density of states. The theoretical methodology developed herein can be applied to impurity diffusion in other hexagonal materials.",
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First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model. / Ganeshan, S.; Hector, L. G.; Liu, Zi-kui.

In: Acta Materialia, Vol. 59, No. 8, 01.05.2011, p. 3214-3228.

Research output: Contribution to journalArticle

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