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Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

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Abstract

The current work aims to reveal the effects of solute atoms (TM = Ag, Zn, and Zr) on the age hardening of Mg-Gd-based alloys via the density functional theory and electron work function (EWF) approaches. The 10H LPSO phases of Mg-Gd-TM alloys are selected as the model case due to the improved strength and ductility such long periodic stacking ordered precipitates (LPSOs) offer. The CALPHAD-modeling method is applied to predict the EWF in the ternary Mg-Gd-TM alloys. The obtained EWFs of these Mg alloys are shown to match well with previous experimental and theoretical results. Moreover, the variation of EWF in the ternary Mg-Gd-TM alloys is attributed to the structure contribution [i.e., the formation of face-centered cubic (fcc)-type fault layers] and the chemical effect of solute atoms (i.e., electron redistributions). With the knowledge of bonding charge density between the solute and solvent atoms, the present work provides insight into the correlations between the EWF and hardness of Mg-Gd-TM alloys.

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Acknowledgements

The current work was financially supported by the National Science Foundation (Grant No. DMR-1006557) and the U.S. Army Research Laboratory (Project No. W911NF-08-2-0084) in the Unites States and National Natural Science Foundation of China (50431030 and 50871013). W.Y. Wang acknowledges the support from the Project Based Personnel Exchange Program with American Academic Exchange Service and China Scholarship Council (2008[3072]). First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported by the Materials Simulation Center and the Institute for CyberScience. Calculations were also carried out on the CyberStar cluster funded by the NSF through Grant No. OCI-0821527and the XSEDE clusters supported by NSF through Grant ACI-1053575.

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Authors and Affiliations

  1. Department of Materials Science and Engineering, The Pennsylvania State University, University Park, PA, 16802, USA

    William Yi Wang, Shun Li Shang, Yi Wang, Hongyeun Kim & Zi-Kui Liu

  2. U.S. Army Research Laboratory, Weapons and Materials Research Directorate, RDRL-WMM-B, Aberdeen Proving Ground, Aberdeen, MD, 21005, USA

    Kristopher A. Darling & Laszlo J. Kecskes

  3. Department of Mechanical Engineering, University of California, Riverside, CA, 92521, USA

    Suveen N. Mathaudhu

  4. State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing, 100083, People’s Republic of China

    William Yi Wang & Xi Dong Hui

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  1. William Yi Wang
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Wang, W.Y., Shang, S.L., Wang, Y. et al. Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study. JOM 67, 2433–2441 (2015). https://doi.org/10.1007/s11837-015-1555-9

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