Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

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

doi:10.1016/j.dib.2015.10.024

Title: Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

Journal Article · Tue Dec 01 00:00:00 EST 2015 · Data in Brief

DOI:https://doi.org/10.1016/j.dib.2015.10.024· OSTI ID:1242838

; Shang, Shun-Li; Wang, Yi; Liu, Zi-Kui

Diffusion coefficients of alloying elements in Mg are critical for the development of new Mg alloys for lightweight applications. Here we present the data set of the temperature-dependent dilute tracer diffusion coefficients for 47 substitutional alloying elements in hexagonal closed packed (hcp) Mg calculated from first-principles calculations based on density functional theory (DFT) by combining transition state theory and an 8-frequency model. Benchmark for the DFT calculations and systematic comparison with experimental diffusion data are also presented. The data set refers to “Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study” by Zhou et al.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1242838

Alternate ID(s):: OSTI ID: 1630037

Journal Information:: Data in Brief, Journal Name: Data in Brief Vol. 5 Journal Issue: C; ISSN 2352-3409

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (9)

Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study Zhou, Bi-Cheng; Shang, Shun-Li; Wang, Yi Acta Materialia, Vol. 103 https://doi.org/10.1016/j.actamat.2015.10.010	journal	January 2016
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
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Heterodiffusion de Ag, Cd, In, Sn et Sb dans le magnesium Combronde, J.; Brebec, G. Acta Metallurgica, Vol. 20, Issue 1 https://doi.org/10.1016/0001-6160(72)90111-3	journal	January 1972
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Special issue "Magnesium and magnesium alloys". Impurity diffusion of manganese in magnesium. [マグネシウム特集号　マグネシウムにおけるＭｎの不純物拡散] Fujikawa, Shin-itiroh Journal of Japan Institute of Light Metals, Vol. 42, Issue 12 https://doi.org/10.2464/jilm.42.826	journal	January 1992
Thermodynamic modeling and diffusion kinetic experiments of binary Mg–Gd and Mg–Y systems Das, Sazol K.; Kang, Youn-Bae; Ha, TaeKwon Acta Materialia, Vol. 71 https://doi.org/10.1016/j.actamat.2014.02.029	journal	June 2014

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