Experimental and computational studies of the Cu-Hf binary system

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

研究成果: Article査読

4 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)660-669
ページ数10
ジャーナルActa Materialia
61
2
DOI
出版ステータスPublished - 2013 1 1
外部発表はい

ASJC Scopus subject areas

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

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