Experimental and computational studies of the Cu-Hf binary system

Yu Zhong, Arkapol Saengdeejing, Laszlo Kecskes, Bradley Klotz, Zi Kui Liu

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The thermodynamic properties and phase equilibria of the Cu-Hf binary system with five intermetallic compounds were studied by experiments, first-principles calculations and CALPHAD modeling. The experimental investigations included differential thermal analysis, scanning electron microscopy, energy dispersive X-ray microanalysis and micro-X-ray diffraction focusing on the 30-60 at.% Hf composition range to determine the invariant reaction temperatures. Cu10Hf7 was confirmed to melt incongruently. The enthalpies of formation of all five binary Cu-Hf compounds were predicted through first-principles calculations. The atomic configuration of one of the compounds, Cu51Hf14, was postulated through systematic first-principles calculations with 65 atoms instead of 68 atoms, denoted by hp68 in the literature. The thermodynamic description of the Cu-Hf binary system was then obtained from the new experimental data and first-principles calculations.

Original languageEnglish (US)
Pages (from-to)660-669
Number of pages10
JournalActa Materialia
Issue number2
StatePublished - Jan 2013

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys


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