Existence of a stable compound in the Au-Ge alloy system

Emre S. Tasci, Marcel H. F. Sluiter, Alain Pasturel, and Noel Jakse
Phys. Rev. B 81, 172202 – Published 11 May 2010

Abstract

First-principles electronic structure calculations predict the existence of a crystalline compound in the Au-Ge system. The structure is found by matching the theoretically determined local atomic structure in the liquid state with that for experimentally known crystal structures in other alloys. Subsequently, the best matching crystalline structures were structurally optimized using first-principles methods. Surprisingly, although Au-Ge is known as a non-compound-forming system, a crystal structure was found to be more stable than the terminal phases by about 6 meV/atom at T=0K. Possibly, this structure can be prepared by a suitably chosen substrate such as Pt5P2.

  • Figure
  • Received 5 March 2010

DOI:https://doi.org/10.1103/PhysRevB.81.172202

©2010 American Physical Society

Authors & Affiliations

Emre S. Tasci1,2, Marcel H. F. Sluiter1,*, Alain Pasturel3, and Noel Jakse3

  • 1Department of Materials Science & Engineering, Delft University of Technology, Mekelweg 2, 2628CD Delft, The Netherlands
  • 2Departamento de Fisica de la Materia Condensada, Universidad del Pais Vasco, 48080 Bilbao, Spain
  • 3Laboratoire Sciences et Ingénierie des Matériaux et Procédés, Grenoble INP, UJF-CNRS 1130, rue de la Piscine, BP 75, 38402 Saint-Martin d’Hères Cedex, France

  • *m.h.f.sluiter@tudelft.nl

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Issue

Vol. 81, Iss. 17 — 1 May 2010

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