Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles
Identifieur interne : 000125 ( Main/Curation ); précédent : 000124; suivant : 000126Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles
Auteurs : Bi-Cheng Zhou ; Shun-Li Shang ; Yi Wang ; Zi-Kui LiuSource :
- Data in Brief [ 2352-3409 ] ; 2015.
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.
Url:
DOI: 10.1016/j.dib.2015.10.024
PubMed: 26702419
PubMed Central: 4669471
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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. <xref rid="bib1" ref-type="bibr">[1]</xref>.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct><analytic><author><name sortKey="Zhou, Bi Cheng" uniqKey="Zhou B">Bi-Cheng Zhou</name></author><author><name sortKey="Shang, Shun Li" uniqKey="Shang S">Shun-Li Shang</name></author><author><name sortKey="Wang, Yi" uniqKey="Wang Y">Yi Wang</name></author><author><name sortKey="Liu, Zi Kui" uniqKey="Liu Z">Zi-Kui Liu</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Kresse, G" uniqKey="Kresse G">G. Kresse</name></author><author><name sortKey="Joubert, D" uniqKey="Joubert D">D. Joubert</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Perdew, J P" uniqKey="Perdew J">J.P. Perdew</name></author><author><name sortKey="Ruzsinszky, A" uniqKey="Ruzsinszky A">A. 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Fujikawa</name></author></analytic></biblStruct><biblStruct><analytic><author><name sortKey="Das, S K" uniqKey="Das S">S.K. Das</name></author><author><name sortKey="Kang, Y B" uniqKey="Kang Y">Y.B. Kang</name></author><author><name sortKey="Ha, T" uniqKey="Ha T">T. Ha</name></author><author><name sortKey="Jung, I H" uniqKey="Jung I">I.H. Jung</name></author></analytic></biblStruct></listBibl></div1></back></TEI></record>Pour manipuler ce document sous Unix (Dilib)
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