First principles studies of phase transition and mechanical properties of uranium | Zendy

Liu Ben-Qiong | Zendy; Xie Lei | Zendy; Duan Xiao-Xi | Zendy; Guangai Sun | Zendy; Chen Bo | Zendy; Song Jianming | Zendy; Liu Yao-Guang | Zendy; Wang Xiao-Lin | Zendy

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First principles studies of phase transition and mechanical properties of uranium

Author(s) -

Liu Ben-Qiong,

Xie Lei,

Duan Xiao-Xi,

Guangai Sun,

Chen Bo,

Song Jianming,

Liu Yao-Guang,

Wang Xiao-Lin

Publication year - 2013

Publication title -

acta physica sinica

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.

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