TY - JOUR
T1 - Thermodynamic modelling of the B-Ca, B-Sr and B-Ba systems
AU - Shang, Shunli
AU - Wang, Tao
AU - Liu, Zi Kui
N1 - Funding Information:
This work is funded by the National Science Foundation (NSF) through grant DMR-0510180. First-principles calculations are carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Centre and the Graduate Education and Research Services at the Pennsylvania State University. The authors would like to thank Dr Zhi-Jie Liu and Justin C. Hyska for their initial contributions to this work.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2007/6
Y1 - 2007/6
N2 - The boron-alkaline earth metal binary systems B-Ca, B-Sr and B-Ba have been modelled by means of the calculation of phase diagram (CALPHAD) technique, wherein the thermodynamic properties of the alkaline-earth hexaborides CaB6, SrB6, BaB6, and the elements α-B, β-B, fcc-Ca, fcc-Sr and bcc-Ba are obtained on the basis of the previous first-principles quasiharmonic phonon calculations. The temperature-composition (T - x) phase diagrams under different pressures are calculated for the aforementioned systems. These results provide helpful insights into appropriate processing conditions for guiding better fabrications of bulks and thin films of the alkaline-earth hexaborides. The present work indicates that the lower the pressures, the more favoured growth of thin films of the alkaline-earth hexaborides.
AB - The boron-alkaline earth metal binary systems B-Ca, B-Sr and B-Ba have been modelled by means of the calculation of phase diagram (CALPHAD) technique, wherein the thermodynamic properties of the alkaline-earth hexaborides CaB6, SrB6, BaB6, and the elements α-B, β-B, fcc-Ca, fcc-Sr and bcc-Ba are obtained on the basis of the previous first-principles quasiharmonic phonon calculations. The temperature-composition (T - x) phase diagrams under different pressures are calculated for the aforementioned systems. These results provide helpful insights into appropriate processing conditions for guiding better fabrications of bulks and thin films of the alkaline-earth hexaborides. The present work indicates that the lower the pressures, the more favoured growth of thin films of the alkaline-earth hexaborides.
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U2 - 10.1016/j.calphad.2006.11.005
DO - 10.1016/j.calphad.2006.11.005
M3 - Article
AN - SCOPUS:33947361889
SN - 0364-5916
VL - 31
SP - 286
EP - 291
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 2
ER -