Experimental investigation and thermodynamic modeling of the ternary Ti–Fe–Mn system for hydrogen storage applications
Experimental investigation and thermodynamic modeling of the ternary Ti–Fe–Mn system for hydrogen storage applications
复制标题
用于储氢应用的三元Ti-Fe-Mn体系的实验研究和热力学建模
DOI：
10.1016/j.jallcom.2021.161957
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发表时间：
2022-01
影响因子：
6.2
通讯作者：
Xiao-Gang Lu
中科院分区：
文献类型：
--
作者：
Weisen Zheng;Wei Song;Tong Wu;Jingya Wang;Yanlin He;Xiao-Gang Lu
Ti-Fe-Mn合金由于其优异的储氢性能而引起了广泛的关注。（C14 Laves相）金属间化合物。涉及这两相的相平衡对储氢材料的设计至关重要。为了加快设计过程，本文通过实验相图研究、从头计算和calphad型热力学建模，建立了Ti-Fe-Mn三元体系的热力学描述。采用电子探针微量分析（EPMA）研究了TiFe和C14 Laves相的相平衡。建立了1273和1373 K的部分等温切片。采用从头算法确定了C14 Laves相的热力学参数。重新评估了Ti-Mn体系，以重现整个成分范围内的相图数据。基于可靠的二元描述和实验数据，对Ti-Fe-Mn体系进行了建模和优化。对TiFe和C14 Laves相进行了很好的描述，以再现三元体系中与其他相的相平衡。此外，所建立的Ti-Fe-Mn体系的热力学描述成功地应用于储氢合金相组成的预测，表明了模型参数实际应用的可靠性。
The Ti–Fe–Mn alloys have attracted extensive interests due to the excellent hydrogen storage properties of the TiFe and TiMn2(i.e. the C14 Laves phase) intermetallic compounds. The phase equilibria involving these two phases are essential for the design of hydrogen storage materials. In order to accelerate the design process, a thermodynamic description of the ternary Ti–Fe–Mn system was developed by experimental phase diagram study, ab initio calculations and CALPHAD-type thermodynamic modeling in the present work. The phase equilibria involving TiFe and C14 Laves phases were investigated by using electron probe microanalysis (EPMA). The partial isothermal sections at 1273 and 1373 K were established. Ab initio calculations were carried out to assist the determination of the thermodynamic parameters for the C14 Laves phase. The Ti-Mn system was re-assessed to reproduce the phase diagram data over the entire composition range. The Ti-Fe-Mn system was modeled and optimized based on reliable binary descriptions and experimental data. The TiFe and C14 Laves phases were well described to reproduce the phase equilibria with other phases in the ternary system. Moreover, the developed thermodynamic description of the Ti-Fe-Mn system was successfully applied for the prediction of phase constitutions of hydrogen storage alloys, demonstrating evidently the reliability of the practical use of present model parameters.
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影响因子：
7.2
作者：
R. Floriano;G. Zepon;K. Edalati;Gabriella Fontana;Abbas Mohammadi;Zhongliang Ma;Haiwen Li;R. Contieri
通讯作者：
R. Floriano;G. Zepon;K. Edalati;Gabriella Fontana;Abbas Mohammadi;Zhongliang Ma;Haiwen Li;R. Contieri
DOI：
10.1016/0022-5088(80)90355-0
发表时间：
1980-09
期刊：
Journal of The Less Common Metals
影响因子：
--
作者：
G. Sandrock;P. Goodell
通讯作者：
G. Sandrock;P. Goodell
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
DOI：
10.1016/0364-5916(87)90013-7
发表时间：
1987-04
影响因子：
2.4
作者：
Huang Weitning
通讯作者：
Huang Weitning
影响因子：
6.2
作者：
Silva, Bruno Hessel;Zlotea, Claudia;Zepon, Guilherme
通讯作者：
Zepon, Guilherme