Thermodynamic modeling of Laves phases in the Ta-V system: Reassessment using first-principles results
文献类型：期刊论文
| 作者 | J. Pavlu ; J. Vrest'al ; X. Q. Chen ; P. Rogl |
| 刊名 | Calphad-Computer Coupling of Phase Diagrams and Thermochemistry
 |
| 出版日期 | 2011 |
| 卷号 | 35期号:1页码:103-108 |
| 关键词 | Laves phase Thermodynamic modeling Tantalum-Vanadium system Ab initio calculations total-energy calculations augmented-wave method basis-set alloys steels |
| ISSN号 | 0364-5916 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/30616]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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