Thermodynamic modelling of the B–Ca, B–Sr and B–Ba systems
作者： Shunli Shang , Tao Wang , Zi-Kui Liu
DOI: 10.1016/J.CALPHAD.2006.11.005
关键词: Thermodynamics 、 BORO 、 Thin film 、 Phase diagram 、 Binary system 、 Earth (classical element) 、 CALPHAD 、 Mineralogy 、 Chemistry 、 Alkaline earth metal 、 Phonon
摘要: Abstract The boron-alkaline earth metal binary systems B–Ca, B–Sr and B–Ba have been modelled by means of the calculation phase diagram (CALPHAD) technique, wherein thermodynamic properties alkaline-earth hexaborides CaB6, SrB6, BaB6, elements α -B, β fcc-Ca, fcc-Sr bcc-Ba are obtained on basis previous first-principles quasiharmonic phonon calculations. temperature–composition ( T – x ) diagrams under different pressures calculated for aforementioned systems. These results provide helpful insights into appropriate processing conditions guiding better fabrications bulks thin films hexaborides. present work indicates that lower pressures, more favoured growth
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sci-hub.se 参考文章(27)
E.G. Ponyatovsky, E. Yu Tonkov, Phase Transformations of Elements Under High Pressure ,(2004)
Roy M. Adams, Boron, Metallo-Boron Compounds and Boranes ,(1964)
G. V. Samsonov, I. M. Vinitskii, Handbook of Refractory Compounds ,(1980)
D. P. Young, D. Hall, M. E. Torelli, Z. Fisk, J. L. Sarrao, J. D. Thompson, H.-R. Ott, S. B. Oseroff, R. G. Goodrich, R. Zysler, High-temperature weak ferromagnetism in a low-density free-electron gas Nature. ,vol. 397, pp. 412- 414 ,(1999) , 10.1038/17081
L. S. Dorneles, M. Venkatesan, M. Moliner, J. G. Lunney, J. M. D. Coey, Magnetism in thin films of CaB6 and SrB6 Applied Physics Letters. ,vol. 85, pp. 6377- 6379 ,(2004) , 10.1063/1.1840113
J. D. Denlinger, J. A. Clack, J. W. Allen, G.-H. Gweon, D. M. Poirier, C. G. Olson, J. L. Sarrao, A. D. Bianchi, Z. Fisk, Bulk band gaps in divalent hexaborides. Physical Review Letters. ,vol. 89, pp. 157601- ,(2002) , 10.1103/PHYSREVLETT.89.157601
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
A. van de Walle, G. Ceder, The effect of lattice vibrations on substitutional alloy thermodynamics Reviews of Modern Physics. ,vol. 74, pp. 11- 45 ,(2002) , 10.1103/REVMODPHYS.74.11
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
A.T. Dinsdale, SGTE data for pure elements Calphad-computer Coupling of Phase Diagrams and Thermochemistry. ,vol. 15, pp. 317- 425 ,(1991) , 10.1016/0364-5916(91)90030-N