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- Zhang, Wei-Wei, et al.
(author)
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Thermodynamic Assessment of the Cu-B System Supported by Key Experiment and First-Principles Calculations
- 2009
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In: Journal of Phase Equilibria and Diffusion. - : Springer Science and Business Media LLC. - 1547-7037 .- 1863-7345. ; 30:5, s. 480-486
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Journal article (peer-reviewed)abstract
- The Cu-B system was investigated via a hybrid approach of key experiment and thermodynamic modeling. Based on the critically assessed Cu-B phase diagram, seven crucial alloys were selected and prepared by arc melting the pure elements. An inductively coupled plasma-atomic emission spectrometric analysis was conducted to determine the compositions of the prepared alloys. The phase equilibria were determined by using x-ray diffraction, electron probe microanalysis, and differential thermal analysis. The temperature associated with the eutectic reaction, L double left right arrow (B) + (Cu); was measured to be 1028 +/- 2 degrees C. First-principles calculations indicate that the energy of inserting a B atom into the interstitial vacancy (Va) site of the lattice for Cu atoms is marginally lower than that of substituting for a Cu atom with a B atom. Consequently, the sublattice model (Cu)(B, Va) in which B atoms occupy the interstitial sites was employed for the fcc (Cu) phase rather than the model (Cu, B)(Va) in which B atoms substitute for Cu atoms. A thermodynamic modeling of the Cu-B system was then performed by considering the reliable literature data and the present experimental results. A good agreement between modeling and experiment was obtained.
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