The system Ta-V-Si: Thermodynamic modeling
P. Broz; A. U. Khan; H. Niu; X. Q. Chen; D. Li; J. Vrestal; J. Bursik; P. Rogl
Source PublicationJournal of Solid State Chemistry
AbstractBased on previously evaluated experimental data for two isothermal sections of the Ta-V-Si system at 1500 degrees C and 1200 degrees C, thermodynamic modeling of the ternary system has been performed. Ground state phase stabilities i.e., the energies of formation are reported for all nine binary compounds and for the tau(1) ternary intermetallic using an ab initio density functional approach. The calculated energies of formation are in agreement with available experimental data and they were included in the thermodynamic modeling, which was performed within the CALPHAD approach using the Thermo-Calc software package and taking into account data from existing thermodynamic assessments of the binary sub-systems. The comparison of experimental with calculated data demanded a thermodynamic remodeling of the sub-systems Ta-V and V-Si. The resulting thermodynamic optimization yielded good agreement with the experimental results in the investigated temperature region. (C) 2012 Elsevier Inc. All rights reserved.
description.department[broz, p.] masaryk univ, fac sci, dept chem, cs-61137 brno, czech republic. [broz, p. ; vrestal, j.] masaryk univ, cent european inst technol, ceitec, brno 62500, czech republic. [khan, a. u. ; rogl, p.] univ vienna, inst phys chem, a-1090 vienna, austria. [niu, h. ; chen, x. -q. ; li, d.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [bursik, j.] acad sci czech republic, inst phys mat, brno 61662, czech republic. ; broz, p (reprint author), masaryk univ, fac sci, dept chem, kotlarska 2, cs-61137 brno, czech republic. ;
KeywordTernary Alloy System Phase Diagram Dft Calculations Thermodynamic Modeling Calphad Transition-metal Silicides Direct Synthesis Calorimetry Standard Molar Enthalpy Augmented-wave Method Vanadium Silicides Tantalum Silicides Crystal-structure Phase-equilibria 298.15 k V6si5
Document Type期刊论文
Recommended Citation
GB/T 7714
P. Broz,A. U. Khan,H. Niu,et al. The system Ta-V-Si: Thermodynamic modeling[J]. Journal of Solid State Chemistry,2013,199:171-180.
APA P. Broz.,A. U. Khan.,H. Niu.,X. Q. Chen.,D. Li.,...&P. Rogl.(2013).The system Ta-V-Si: Thermodynamic modeling.Journal of Solid State Chemistry,199,171-180.
MLA P. Broz,et al."The system Ta-V-Si: Thermodynamic modeling".Journal of Solid State Chemistry 199(2013):171-180.
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