Computational Materials Science2022,Vol.2075.DOI:10.1016/j.commatsci.2022.111240

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.
Computational Materials Science2022,Vol.2075.DOI:10.1016/j.commatsci.2022.111240

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

Soper, Anna 1Shaw, Adam L. 1Conway, Patrick L. J. 2Pomrehn, Gregory S. 3Ferry, Michael 2Bassman, Lori 1Pribram-Jones, Aurora 4Laws, Kevin J.2
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作者信息

  • 1. Harvey Mudd Coll
  • 2. UNSW Sydney
  • 3. Boeing Co
  • 4. Univ Calif
  • 折叠

Abstract

ABSTR A C T 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.

Key words

Cluster expansion/Magnesium alloys/Rare-earth metals/TOTAL-ENERGY CALCULATIONS/SC/ALLOYS/MAGNESIUM/STRENGTH/RE/APPROXIMATION/METALS/MODEL

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN:0927-0256
被引量1
参考文献量39
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