Hydrogen storage in TiZrNbFeNi high entropy alloys, designed by thermodynamic calculations

2020 ◽  
Vol 45 (58) ◽  
pp. 33759-33770 ◽  
Author(s):  
Ricardo Floriano ◽  
Guilherme Zepon ◽  
Kaveh Edalati ◽  
Gabriel L.B.G. Fontana ◽  
Abbas Mohammadi ◽  
...  
Entropy ◽  
2019 ◽  
Vol 21 (5) ◽  
pp. 483 ◽  
Author(s):  
Takeshi Nagase ◽  
Kiyoshi Mizuuchi ◽  
Takayoshi Nakano

The solidification microstructures of the TiNbTaZr medium-entropy alloy and TiNbTaZrX (X = V, Mo, and W) high-entropy alloys (HEAs), including the TiNbTaZrMo bio-HEA, were investigated. Equiaxed dendrite structures were observed in the ingots that were prepared by arc melting, regardless of the position of the ingots and the alloy system. In addition, no significant difference in the solidification microstructure was observed in TiZrNbTaMo bio-HEAs between the arc-melted (AM) ingots and cold crucible levitation melted (CCLM) ingots. A cold shut was observed in the AM ingots, but not in the CCLM ingots. The interdendrite regions tended to be enriched in Ti and Zr in the TiNbTaZr MEA and TiNbTaZrX (X = V, Mo, and W) HEAs. The distribution coefficients during solidification, which were estimated by thermodynamic calculations, could explain the distribution of the constituent elements in the dendrite and interdendrite regions. The thermodynamic calculations indicated that an increase in the concentration of the low melting-temperature V (2183 K) leads to a monotonic decrease in the liquidus temperature (TL), and that increases in the concentration of high melting-temperature Mo (2896 K) and W (3695 K) lead to a monotonic increase in TL in TiNbTaZrXx (X = V, Mo, and W) (x =  0 − 2) HEAs.


Author(s):  
Thakur Prasad Yadav ◽  
Abhishek Kumar ◽  
Satish Kumar Verma ◽  
Nilay Krishna Mukhopadhyay

2019 ◽  
Vol 44 (55) ◽  
pp. 29140-29149 ◽  
Author(s):  
Magnus Moe Nygård ◽  
Gustav Ek ◽  
Dennis Karlsson ◽  
Martin Sahlberg ◽  
Magnus H. Sørby ◽  
...  

2021 ◽  
Vol 46 (2) ◽  
pp. 2351-2361 ◽  
Author(s):  
R.B. Strozi ◽  
D.R. Leiva ◽  
J. Huot ◽  
W.J. Botta ◽  
G. Zepon

Author(s):  
Michael Felderhoff ◽  
Felipe Marques ◽  
Mateusz Balcerzak ◽  
Frederik Winkelmann ◽  
Guilherme Zepon

Recently, a new class of alloys, namely, high-entropy alloys (HEAs), started to be investigated for hydrogen storage as they can form metal hydrides. Considering that the properties of metal hydrides...


Nanomaterials ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 461 ◽  
Author(s):  
Jutao Hu ◽  
Huahai Shen ◽  
Ming Jiang ◽  
Hengfeng Gong ◽  
Haiyan Xiao ◽  
...  

In recent years, high-entropy alloys have been proposed as potential hydrogen storage materials. Despite a number of experimental efforts, there is a lack of theoretical understanding regarding the hydrogen absorption behavior of high-entropy alloys. In this work, the hydrogen storage properties of a new TiZrHfScMo high-entropy alloy are investigated. This material is synthesized successfully, and its structure is characterized as body-centered cubic. Based on density functional theory, the lattice constant, formation enthalpy, binding energy, and electronic properties of hydrogenated TiZrHfScMo are all calculated. The calculations reveal that the process of hydrogenation is an exothermic process, and the bonding between the hydrogen and metal elements are of covalent character. In the hydrogenated TiZrHfScMo, the Ti and Sc atoms lose electrons and Mo atoms gain electrons. As the H content increases, the <Ti–H> bonding is weakened, and the <Hf–H> and <Mo–H> bonding are strengthened. Our calculations demonstrate that the TiZrHfScMo high-entropy alloy is a promising hydrogen storage material, and different alloy elements play different roles in the hydrogen absorption process.


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