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

ABSTRACT: 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. [1].

SUBMITTER: Zhou BC

PROVIDER: S-EPMC4669471 | biostudies-other | 2015 Dec

REPOSITORIES: biostudies-other

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

Zhou Bi-Cheng BC Shang Shun-Li SL Wang Yi Y Liu Zi-Kui ZK

Data in brief 20151101

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 ...[more]

PMID: 26702419

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