TY - GEN
T1 - First-principles study of diffusion coefficients of alloy elements in dilute Mg alloys
AU - Zhou, Bi Cheng
AU - Shang, Shun Li
AU - Wang, Yi
AU - Liu, Zi Kui
N1 - Funding Information:
The present work was funded by the National Science Foundation (NSF) through Grant No. DMR-1006557. First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University, partially on the resources of NERSC supported by the Office of Science of the US Department of Energy under contract No. DE-AC02-05CH11231, and partially on the resources of XSEDE supported by NSF with Grant No. ACI-1053575. Calculations were also carried out on the CyberSTAR cluster funded by NSF through Grant No. OCI-0821527.
Publisher Copyright:
Copyright © 2016 by The Minerals, Metals & Materials Society. All rights reserved.
PY - 2016
Y1 - 2016
N2 - 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.
AB - 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.
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U2 - 10.1002/9781119274803.ch21
DO - 10.1002/9781119274803.ch21
M3 - Conference contribution
AN - SCOPUS:84975093452
T3 - Magnesium Technology
SP - 97
EP - 101
BT - Magnesium Technology 2016 - Held During TMS 2016
A2 - Singh, Alok
A2 - Solanki, Kiran
A2 - Manuel, Michele Viola
A2 - Neelameggham, Neale R.
PB - Minerals, Metals and Materials Society
T2 - Magnesium Technology 2016 - TMS 2016: 145th Annual Meeting and Exhibition
Y2 - 14 February 2016 through 18 February 2016
ER -