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Thermodynamic Assessment of the Cu-B System Supported by Key Experiment and First-Principles Calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Computational Thermodynamics.
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2009 (English)In: Journal of Phase Equilibria and Diffusion, ISSN 1547-7037, Vol. 30, no 5, 480-486 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2009. Vol. 30, no 5, 480-486 p.
Keyword [en]
Cu-B, first-principles calculation, phase diagram, thermal analysis, thermodynamic assessment
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-30413DOI: 10.1007/s11669-009-9561-7ISI: 000270839900007ScopusID: 2-s2.0-70350179503OAI: diva2:400976
QC 20110301 14th National Conference and Multilateral Symposium on Phase Diagrams and Materials Design held in Honor of Jin Zhanpeng Changsha, PEOPLES R CHINA, NOV 02-05, 2008Available from: 2011-03-01 Created: 2011-02-24 Last updated: 2011-03-01Bibliographically approved

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Xiong, Wei
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