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First-principles study of Al-Cu energetics and consequences on a thermal formation of Cu-rich compounds

Besson, R ; Kwon, J ; Thuinet, L ; Avettand-Fenoel, M-N ; Legris, A

Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 (21)

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  • Título:
    First-principles study of Al-Cu energetics and consequences on a thermal formation of Cu-rich compounds
  • Autor: Besson, R ; Kwon, J ; Thuinet, L ; Avettand-Fenoel, M-N ; Legris, A
  • Assuntos: Alloys ; Aluminum ; Aluminum base alloys ; Binary systems ; Condensed matter ; Copper ; Emergence ; Formations ; Instability ; Stability
  • É parte de: Physical review. B, Condensed matter and materials physics, 2014-12, Vol.90 (21)
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    content type line 23
    ObjectType-Feature-2
  • Descrição: In spite of its practical interest, the Al-Cu system remains largely unexplored, especially on its Cu-rich side. In order to improve the knowledge of this system, we perform a thorough ab initio study of fcc-based Al-Cu energetics, using the recently proposed M2BCE reciprocal-space cluster expansion approach. We demonstrate the existence of two clearly distinct composition domains, revealing complex ground-state properties. Below 50% Cu, the GP 2-Al sub(3) Cu compound appears as highly favored, in agreement with the well-documented transformation sequence in Al-based alloys. Conversely, the domain between 50% and 80% Cu displays a much shallower landscape, characterized by the existence of a wealth of compounds undergoing fcc arrow right bcc structural instabilities. While such "Bain paths" have been identified for a long time in iron-based alloys, our work gives evidence for their existence in the Al-Cu system. As a striking application, these instabilities provide plausible athermal mechanisms for the formation of Cu-rich phases, in particular for the unexpected emergence of gamma sub(1)-Al sub(4)Cu sub(9), a Hume-Rothery compound observed in various nonequilibrium conditions.
  • Idioma: Inglês
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  • Realização: ABCD-USP USP   Logos de Redes Sociais: Freepik

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