Thermodynamic modelling of the B-Ca, B-Sr and B-Ba systems

被引：17

作者：

Shang, Shunli ^{[1
]}

Wang, Tao ^{[1
]}

Liu, Zi-Kui ^{[1
]}

机构：

[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA

来源：

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2007年 / 31卷 / 02期

基金：

美国国家科学基金会;

关键词：

alkaline-earth hexaborides; phase diagrams; first-principles phonon calculations;

D O I：

10.1016/j.calphad.2006.11.005

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

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 alpha-B, beta-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. (C) 2006 Elsevier Ltd. All rights reserved.

引用

页码：286 / 291

页数：6

共 30 条

[1] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[2] Formation of midgap states and ferromagnetism in semiconducting CaB6 -: art. no. 113202 [J].

Cho, BK ;

Rhyee, JS ;

Oh, BH ;

Jung, MH ;

Kim, HC ;

Yoon, YK ;

Kim, JH ;

Ekino, T .

PHYSICAL REVIEW B, 2004, 69 (11)

[3]

Denlinger JD, 2002, PHYS REV LETT, V89, DOI 10.1103/PhysRevLett89.157601

[4] SGTE DATA FOR PURE ELEMENTS [J].

DINSDALE, AT .

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 1991, 15 (04) :317-425

[5]

Domeles L. S., 2004, APPL PHYS LETT, V85, P6377

[6] Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186

[7] From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[8] Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[9] BORIDE CATHODES [J].

LAFFERTY, JM .

JOURNAL OF APPLIED PHYSICS, 1951, 22 (03) :299-309

[10] Electronic structure of calcium hexaborides [J].

Lee, B ;

Wang, LW .

APPLIED PHYSICS LETTERS, 2005, 87 (26) :1-3

← 1 2 3 →