Solubility of Hydrogen in a WMoTaNbV High-Entropy Alloy

被引：2

作者：

Liski, Anna ^{[1
]}

Vuoriheimo, Tomi ^{[1
]}

Byggmaestar, Jesper ^{[1
]}

Mizohata, Kenichiro ^{[1
]}

Heinola, Kalle ^{[2
]}

Ahlgren, Tommy ^{[1
]}

Tseng, Ko-Kai ^{[3
]}

Shen, Ting-En ^{[3
]}

Tsai, Che-Wei ^{[3
,4
]}

Yeh, Jien-Wei ^{[3
,4
]}

Nordlund, Kai ^{[1
]}

Djurabekova, Flyura ^{[1
]}

Tuomisto, Filip ^{[1
]}

机构：

[1] Univ Helsinki, Helsinki Inst Phys, Dept Phys, Helsinki 00014, Finland

[2] Vienna Int Ctr, Int Atom Energy Agcy, Dept Nucl Sci & Applicat, Nucl Data Sect,Div Phys & Chem Sci, A-1400 Vienna, Austria

[3] Natl Tsing Hua Univ, Dept Mat Sci & Engn, Hsinchu, Taiwan

[4] Natl Tsing Hua Univ, High Entropy Mat Ctr, Hsinchu, Taiwan

来源：

MATERIALS | 2024年 / 17卷 / 11期

基金：

芬兰科学院;

关键词：

high entropy alloy; metals; hydrogen; deuterium; solution enthalpy; activation energy; elastic recoil; density functional theory; MOLECULAR-DYNAMICS; PHASE;

D O I：

10.3390/ma17112574

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The WMoTaNbV alloy has shown promise for applications as a solid state hydrogen storage material. It absorbs significant quantities of H directly from the atmosphere, trapping it with high energy. In this work, the dynamics of the absorption of hydrogen isotopes are studied by determining the activation energy for the solubility and the solution enthalpy of H in the WMoTaNbV alloy. The activation energy was studied by heating samples in a H atmosphere at temperatures ranging from 20 degrees C to 400 degrees C and comparing the amounts of absorbed H. The solution activation energy EA of H was determined to be EA=0.22 +/- 0.02 eV (21.2 +/- 1.9 kJ/mol). The performed density functional theory calculations revealed that the neighbouring host atoms strongly influenced the solution enthalpy, leading to a range of theoretical values from -0.40 eV to 0.29 eV (-38.6 kJ/mol to 28.0 kJ/mol).

引用

页数：9

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