Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results

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	Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results
	J. Pavlu; J. Vrest'al; X. Q. Chen; P. Rogl
	2011
发表期刊	Calphad-Computer Coupling of Phase Diagrams and Thermochemistry
ISSN	0364-5916
卷号	35 期号:1 页码:103-108
摘要	The Ta-V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas the hexagonal C14 Laves phase is stable at 0 K and at high temperatures, the C15 structure is the most stable Laves phase at intermediate temperatures. The ab initio calculations of the total energies of formation for both C14 and C15 Laves phases employed two- and three-sublattice models to revise the thermodynamic description of the system published recently. The remodeled Gibbs energies of Laves phases require less fitting parameters than those obtained in previous treatments and the corresponding phase diagrams provide an excellent agreement with the experimental data on the phase stability and phase boundaries found in the literature. The new fitting procedure proposed involves a temperature dependent heat capacity for the C15 structure and allows us to compare the optimized heat capacity differences between the Laves phase and Standard Element Reference structure with those determined experimentally and theoretically. (C) 2010 Elsevier Ltd. All rights reserved.
部门归属	[pavlu, j.; vrest'al, j.] masaryk univ, fac sci, dept chem, cs-61137 brno, czech republic. [pavlu, j.] acad sci czech republic, inst phys mat, brno 61662, czech republic. [chen, x. -q.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang, peoples r china. [rogl, p.] univ vienna, inst phys chem, a-1090 vienna, austria.;vrest'al, j (reprint author), masaryk univ, fac sci, dept chem, kotlarska 2, cs-61137 brno, czech republic;vrestal@chemi.muni.cz
关键词	Laves Phase Thermodynamic Modeling Tantalum-vanadium System Ab Initio Calculations Total-energy Calculations Augmented-wave Method Basis-set Alloys Steels
URL	查看原文
WOS记录号	WOS:000289137900011
引用统计	被引频次：16[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30616
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Pavlu,J. Vrest'al,X. Q. Chen,et al. Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results[J]. Calphad-Computer Coupling of Phase Diagrams and Thermochemistry,2011,35(1):103-108.
APA	J. Pavlu,J. Vrest'al,X. Q. Chen,&P. Rogl.(2011).Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results.Calphad-Computer Coupling of Phase Diagrams and Thermochemistry,35(1),103-108.
MLA	J. Pavlu,et al."Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results".Calphad-Computer Coupling of Phase Diagrams and Thermochemistry 35.1(2011):103-108.