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Assessing Mg–Sc–(rare earth) ternary phase stability via constituent binary cluster expansions

Soper, Anna and Shaw, Adam L. and Conway, Patrick L. J. and Pomrehn, Gregory S. and Ferry, Michael and Bassman, Lori and Pribram-Jones, Aurora and Laws, Kevin J. (2022) Assessing Mg–Sc–(rare earth) ternary phase stability via constituent binary cluster expansions. Computational Materials Science, 207 . Art. No. 111240. ISSN 0927-0256. doi:10.1016/j.commatsci.2022.111240.

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The disordered Mg–Sc body-centered cubic (bcc) phase is both lightweight and strong; however, the system is impractical for general industrial use due to the high cost of scandium. We propose a computationally efficient metric that assesses ternary rare earth element additions that may stabilize the bcc phase at lower Sc concentrations. We find that the bcc phase is stabilized by the ternary addition of Y or Er, but not by La, Ce, or Nd, and we validate these predictions by experimental production and characterization of Mg–Sc–(Y,Er,Nd) alloys. The results suggest a computationally efficient method to anticipate integration of ternary elements into binary systems using cluster expansions of constituent binaries.

Item Type:Article
Related URLs:
URLURL TypeDescription
Soper, Anna0000-0002-5747-9062
Shaw, Adam L.0000-0002-8059-5950
Conway, Patrick L. J.0000-0002-9638-658X
Bassman, Lori0000-0002-9351-1154
Laws, Kevin J.0000-0002-1402-0921
Additional Information:© 2022 Elsevier. Received 29 October 2021, Revised 23 January 2022, Accepted 26 January 2022, Available online 25 February 2022, Version of Record 25 February 2022. We acknowledge Jonas Kaufman for insightful conversations and Dr. Caitlin Healy for assistance with XRD analysis. We recognize the financial support of the Jude and Eileen Laspa Fellowship in Applied Mechanics at Harvey Mudd College and the National Science Foundation (OISE-1559403). We appreciate the assistance and support of the UNSW Sydney School of Materials Science and Engineering and Dr. Karen Privat for technical assistance and use of facilities at the Electron Microscope Unit within the Mark Wainwright Analytical Centre at UNSW Sydney. A.P.J. recognizes support by Department of Energy grant number DE-SC0019053. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number ACI-1053575. The authors acknowledge the Texas Advanced Computing Center (TACC) at the University of Texas at Austin for providing high performance computing resources that have contributed to the research results reported within this paper. Fig. 1 adapted by permission from Springer Nature: Elsevier, Bulletin of Alloy Phase Diagrams, The Mg-Sc (Magnesium-Scandium) system, A. A. Nayeb-Hashemi and J.B. Clark, 1986. Parts of Fig. 4 are adapted by permission from Springer Nature: Springer International Publishing, Magnesium Technology 2017, Stabilisation of disordered bcc phases in magnesium-rare earth alloys, P.L.J. Conway, et al. ©The Minerals, Metals & Materials Society, 2017. CRediT authorship contribution statement. Anna Soper: Methodology, Formal analysis, Writing – original draft, Writing – review & editing. Adam L. Shaw: Conceptualization, Methodology, Software, Investigation, Writing – original draft. Patrick L.J. Conway: Investigation, Formal analysis. Gregory S. Pomrehn: Methodology, Writing – original draft. Michael Ferry: Supervision, Resources. Lori Bassman: Writing – review & editing, Supervision, Funding acquisition. Aurora Pribram-Jones: Methodology, Writing – review & editing. Kevin J. Laws: Resources, Writing – review & editing, Supervision. The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper.
Funding AgencyGrant Number
Harvey Mudd CollegeUNSPECIFIED
Department of Energy (DOE)DE-SC0019053
Subject Keywords:Cluster expansion; Magnesium alloys; Rare-earth metals
Record Number:CaltechAUTHORS:20220225-724685000
Persistent URL:
Official Citation:Anna Soper, Adam L. Shaw, Patrick L.J. Conway, Gregory S. Pomrehn, Michael Ferry, Lori Bassman, Aurora Pribram-Jones, Kevin J. Laws, Assessing Mg–Sc–(rare earth) ternary phase stability via constituent binary cluster expansions, Computational Materials Science, Volume 207, 2022, 111240, ISSN 0927-0256,
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:113615
Deposited By: George Porter
Deposited On:25 Feb 2022 22:47
Last Modified:25 Feb 2022 22:47

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