Open AccessThe first-principles study on the elasticity of V-based solid solution hydrogen storage materials
Author(s) -
Jingjing Zhou,
Yungui Chen,
Chien-Huei Wu,
Lijuan Pang,
Zheng Xin,
Tao Gao
Publication year - 2009
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.58.7044
Subject(s) - materials science , hydrogen storage , shear modulus , elastic modulus , elasticity (physics) , thermodynamics , alloy , bulk modulus , density functional theory , hydrogen , durability , solid solution , young's modulus , composite material , metallurgy , computational chemistry , physics , chemistry , quantum mechanics
The lattice parameters elastic properties and electronic density of state of the 59Cr-41Ti100xVxx=5 15 30 60 80 100 V-based solid solution hydrogen storage alloys were calculated using the first-principles plane-wave pseudo-potential method based on the density functional theory and the calculated results were in agreement with the experimental results. It was found that the V-based alloy x=60 showing better elastic properties with the Young modulus Yzz=14930 GPa shear modulus Ct=5442 GPa and bulk elastic modulus B=19396 GPa. By combining the experimental cyclic durability performance we found plastic deformations occurred in the alloys. Thus we concluded that the elastic properties were not the primary factor that determines the cyclic durability of the V-based hydrogen storage alloys. The micromechanism of the elastic properties of the impure alloys were also explained with the electronic density of state.