Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

Bi Cheng Zhou, Shun Li Shang, Yi Wang, Zi Kui Liu

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First-principles calculations based on density functional theory have been used to calculate the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg by combining transition state theory and an 8-frequency model. The minimum energy pathways and the saddle point configurations during solute migration are calculated with the climbing image nudged elastic band method. Vibrational properties are obtained using the quasi-harmonic Debye model with inputs from first-principles calculations. An improved generalized gradient approximation of PBEsol is used in the present first-principles calculations, which is able to well describe both vacancy formation energies and vibrational properties. It is found that the solute diffusion coefficients in hcp Mg are roughly inversely proportional to the bulk modulus of the dilute alloys, which reflects the solutes' bonding to Mg. Transition metal elements with d electrons show strong interactions with Mg and have large diffusion activation energies. Correlation effects are not negligible for solutes Ca, Na, Sr, Se, Te, and Y, in which the direct solute migration barriers are much smaller than the solvent (Mg) migration barriers. Calculated diffusion coefficients are in remarkable agreement with available experimental data in the literature.

Original languageEnglish (US)
Pages (from-to)573-586
Number of pages14
JournalActa Materialia
StatePublished - Jan 15 2016

All Science Journal Classification (ASJC) codes

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


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