Ordered magnesium-lithium alloys: First-principles predictions

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2010-01-26

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Abstract

Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughput method reveals an unexpected wealth of potentially stable low-temperature phases. Subsequent cluster expansions constructed for bcc and hcp superstructures extend the analysis and verify our high-throughput results. Of particular interest are those structures with greater than 13 at.% lithium, as they exhibit either partial or complete formation as a cubic structure. Order-disorder transition temperatures are predicted by Monte Carlo simulations to be in the range 200-500 K. © 2010 The American Physical Society.

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10.1103/PhysRevB.81.024112

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Taylor, RH, S Curtarolo and GLW Hart (2010). Ordered magnesium-lithium alloys: First-principles predictions. Physical Review B - Condensed Matter and Materials Physics, 81(2). p. 24112. 10.1103/PhysRevB.81.024112 Retrieved from https://hdl.handle.net/10161/3361.

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Scholars@Duke

Curtarolo

Stefano Curtarolo

Edmund T. Pratt Jr. School Distinguished Professor of Mechanical Engineering and Materials Science

RESEARCH FIELDS

  • Artificial Intelligence Materials Science
  • Autonomous Materials Design
  • Computational Materials Science
  • High-Entropy Disordered and Amorphous Systems
  • Materials for Energy Applications
  • Materials for Aerospace Applications
  • Materials for Deep Space Exploration

The research is multidisciplinary and makes use of state of the art techniques from fields like materials science, chemistry, physics, quantum mechanics, mathematics and computer science.


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