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

Soper, Anna; Shaw, Adam L.; Conway, Patrick L.J.; Pomrehn, Gregory S.; Ferry, Michael; Bassman, Lori; Pribram-Jones, Aurora; Laws, Kevin J.

doi:10.1016/j.commatsci.2022.111240

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

Journal Article · 24 February 2022 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2022.111240 · OSTI ID:1977002

^[1];

^[2];

^[3]; Pomrehn, Gregory S. ^[4]; Ferry, Michael ^[3];

^[5]; Pribram-Jones, Aurora ^[6]; Laws, Kevin J. ^[3]

Harvey Mudd College, Claremont, CA (United States); OSTI
Harvey Mudd College, Claremont, CA (United States); California Institute of Technology (CalTech), Pasadena, CA (United States)
University of New South Wales, Sydney, NSW (Australia)
Boeing Company, Seattle, WA (United States)
Harvey Mudd College, Claremont, CA (United States)
University of California, Merced, CA (United States)

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. Here 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.

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Research Organization:: Harvey Mudd College, Claremont, CA (United States); University of California, Merced, CA (United States)

Sponsoring Organization:: Jude and Eileen Laspa Fellowship; National Science Foundation (NSF); USDOE Office of Science (SC)

Grant/Contract Number:: SC0019053

OSTI ID:: 1977002

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Journal Issue: C Vol. 207; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (30)

Magnesium and its alloys applications in automotive industry Kulekci, Mustafa Kemal The International Journal of Advanced Manufacturing Technology, Vol. 39, Issue 9-10 https://doi.org/10.1007/s00170-007-1279-2	journal	November 2007
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Light weight materials for automotive applications Cole, G. S.; Sherman, A. M. Materials Characterization, Vol. 35, Issue 1 https://doi.org/10.1016/1044-5803(95)00063-1	journal	July 1995
The alloy theoretic automated toolkit: A user guide van de Walle, A.; Asta, M.; Ceder, G. Calphad, Vol. 26, Issue 4 https://doi.org/10.1016/S0364-5916(02)80006-2	journal	December 2002
Development of Mg–Sc–Mn alloys von Buch, F.; Lietzau, J.; Mordike, B. L. Materials Science and Engineering: A, Vol. 263, Issue 1 https://doi.org/10.1016/S0921-5093(98)01040-5	journal	April 1999
Superior light metals by texture engineering: Optimized aluminum and magnesium alloys for automotive applications Hirsch, J.; Al-Samman, T. Acta Materialia, Vol. 61, Issue 3 https://doi.org/10.1016/j.actamat.2012.10.044	journal	February 2013
Physical factors controlling the observed high-strength precipitate morphology in Mg–rare earth alloys Issa, A.; Saal, J. E.; Wolverton, C. Acta Materialia, Vol. 65 https://doi.org/10.1016/j.actamat.2013.10.066	journal	February 2014
Formation of high-strength β ′ precipitates in Mg–RE alloys: The role of the Mg/ β ″ interfacial instability Issa, A.; Saal, J. E.; Wolverton, C. Acta Materialia, Vol. 83 https://doi.org/10.1016/j.actamat.2014.09.024	journal	January 2015
A unified description of ordering in HCP Mg-RE alloys Natarajan, Anirudh Raju; Van der Ven, Anton Acta Materialia, Vol. 124 https://doi.org/10.1016/j.actamat.2016.10.057	journal	February 2017
In vitro and in vivo studies of Mg-30Sc alloys with different phase structure for potential usage within bone Liu, Jianing; Lin, Yulin; Bian, Dong Acta Biomaterialia, Vol. 98 https://doi.org/10.1016/j.actbio.2019.03.009	journal	October 2019
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit van de Walle, Axel Calphad, Vol. 33, Issue 2 https://doi.org/10.1016/j.calphad.2008.12.005	journal	June 2009
Age-hardening effect by phase transformation of high Sc containing Mg alloy Ando, D.; Ogawa, Y.; Suzuki, T. Materials Letters, Vol. 161 https://doi.org/10.1016/j.matlet.2015.06.057	journal	December 2015
Determination of α/β phase boundaries and mechanical characterization of Mg-Sc binary alloys Ogawa, Yukiko; Ando, Daisuke; Sutou, Yuji Materials Science and Engineering: A, Vol. 670 https://doi.org/10.1016/j.msea.2016.06.028	journal	July 2016
Mechanical properties of Mg-Sc binary alloys under compression Silva, C. J.; Kula, A.; Mishra, R. K. Materials Science and Engineering: A, Vol. 692 https://doi.org/10.1016/j.msea.2017.03.053	journal	April 2017
Effect of rare earth additions on microstructure and texture development of magnesium alloy sheets Hantzsche, K.; Bohlen, J.; Wendt, J. Scripta Materialia, Vol. 63, Issue 7 https://doi.org/10.1016/j.scriptamat.2009.12.033	journal	October 2010
A high-specific-strength and corrosion-resistant magnesium alloy Xu, Wanqiang; Birbilis, Nick; Sha, Gang Nature Materials, Vol. 14, Issue 12 https://doi.org/10.1038/nmat4435	journal	October 2015
Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys Natarajan, Anirudh Raju; Van der Ven, Anton npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0348-z	journal	June 2020
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams Walle, A. van de; Asta, M. Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 5 https://doi.org/10.1088/0965-0393/10/5/304	journal	July 2002
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Density-functional theory applied to phase transformations in transition-metal alloys Connolly, J. W. D.; Williams, A. R. Physical Review B, Vol. 27, Issue 8 https://doi.org/10.1103/PhysRevB.27.5169	journal	April 1983
Coherent-Potential Approximation for a Nonoverlapping-Muffin-Tin-Potential Model of Random Substitutional Alloys Gyorffy, B. L. Physical Review B, Vol. 5, Issue 6 https://doi.org/10.1103/PhysRevB.5.2382	journal	March 1972
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Guiding the experimental discovery of magnesium alloys Taylor, Richard H.; Curtarolo, Stefano; Hart, Gus L. W. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.084101	journal	August 2011
First-principles investigation of phase stability in the Mg-Sc binary alloy Natarajan, Anirudh Raju; Van der Ven, Anton Physical Review B, Vol. 95, Issue 21 https://doi.org/10.1103/PhysRevB.95.214107	journal	June 2017
Efficient Ab initio Modeling of Random Multicomponent Alloys Jiang, Chao; Uberuaga, Blas P. Physical Review Letters, Vol. 116, Issue 10 https://doi.org/10.1103/PhysRevLett.116.105501	journal	March 2016
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Elastic and brittle properties of the B2-MgRE (RE = Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics Wu, Y.; Hu, W. The European Physical Journal B, Vol. 60, Issue 1 https://doi.org/10.1140/epjb/e2007-00323-0	journal	November 2007
Mechanical Properties of Magnesium-Rare Earth Alloy Systems: A Review Tekumalla, Sravya; Seetharaman, Sankaranarayanan; Almajid, Abdulhakim Metals, Vol. 5, Issue 1 https://doi.org/10.3390/met5010001	journal	December 2014

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cluster expansion
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