First-principles study of diffusion coefficients of alloy elements in dilute Mg alloys

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The equilibrium thermodynamic properties of Mg alloys are reasonably well understood, but the kinetics of these alloys is explored to a far lesser extent, especially diffusion coefficients of alloying elements in Mg. In the present work, first-principles calculations based on the Density Functional Theory (DFT) were used to calculate the dilute tracer diffusion coefficients in Mg for 61 elements, including rare earths, as a function of temperature using an 8-frequency model. An improved generalized gradient approximation of PBEsol was used in the present work, which is able to well describe both vacancy formation energies and vibrational properties. Systematic trends of diffusion activation energies of various solutes were analyzed. Remarkable agreements of the calculated results compared with available experimental data were obtained.

Original languageEnglish (US)
Title of host publicationMagnesium Technology 2016 - Held During TMS 2016
Subtitle of host publication145th Annual Meeting and Exhibition
EditorsNeale R. Neelameggham, Alok Singh, Kiran Solanki, Michele Viola Manuel
PublisherMinerals, Metals and Materials Society
Pages97-101
Number of pages5
ISBN (Electronic)9781119225805
StatePublished - Jan 1 2016
EventMagnesium Technology 2016 - TMS 2016: 145th Annual Meeting and Exhibition - Nashville, United States
Duration: Feb 14 2016Feb 18 2016

Publication series

NameMagnesium Technology
Volume2016-January
ISSN (Print)1545-4150

Other

OtherMagnesium Technology 2016 - TMS 2016: 145th Annual Meeting and Exhibition
CountryUnited States
CityNashville
Period2/14/162/18/16

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All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Zhou, B. C., Shang, S. L., Wang, Y., & Liu, Z. K. (2016). First-principles study of diffusion coefficients of alloy elements in dilute Mg alloys. In N. R. Neelameggham, A. Singh, K. Solanki, & M. V. Manuel (Eds.), Magnesium Technology 2016 - Held During TMS 2016: 145th Annual Meeting and Exhibition (pp. 97-101). (Magnesium Technology; Vol. 2016-January). Minerals, Metals and Materials Society.