Open AccessFirst principles studies of phase transition and mechanical properties of uranium
Author(s) -
Liu Ben-Qiong,
Lei Xie,
Duan Xiao-Xi,
Sun Guang-Ai,
Bo Chen,
Song Jianming,
Yao-Guang Liu,
Xiaolin Wang
Publication year - 2013
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.62.176104
Subject(s) - materials science , thermodynamics , enthalpy , shear modulus , bulk modulus , density functional theory , structural stability , phase transition , modulus , phase (matter) , composite material , computational chemistry , physics , chemistry , structural engineering , quantum mechanics , engineering
Using density functional theory, the structural parameters of α-U and bcc phases were obtained separately, in reasonable agreement with previous experimental and theoretical results. The enthalpy-pressure curve showed that the phase transition pressure was approximately 111 GPa. The structural behavior of γ-U under extreme loading conditions was exhibited by the ideal strength calculations. In addition, by analyzing the energy-strain relationship we found that the strain corresponding to the shear modulus c’ could decrease the total energy of U-Nb (6.25 at.%) alloy, indicating the instability of this structure.