Study of theoretical tensile strength of Fe by afirst-principles computational tensile test |
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Authors: | Liu Yue-Lin Zhang Ying Hong Rong-Jie and Lu Guang-Hong |
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Affiliation: | Department of Physics, Beijing University of Aeronautics
and Astronautics, Beijing 100191, China |
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Abstract: | This paper employs a first-principles total-energy method to
investigate the theoretical tensile strengths of bcc and fcc Fe
systemically. It indicates that the theoretical tensile strengths
are shown to be 12.4, 32.7, 27.5~GPa for bcc Fe, and 48.1, 34.6,
51.2~GPa for fcc Fe in the 001], 110] and 111] directions,
respectively. For bcc Fe, the 001] direction is shown to be the
weakest direction due to the occurrence of a phase transition from
ferromagnetic bcc Fe to high spin ferromagnetic fcc Fe. For
fcc Fe, the 110] direction is the weakest direction due to the
formation of an instable saddle-point `bct structure' in the tensile
process. Furthermore, it demonstrates that a magnetic instability
will occur under a tensile strain of 14%, characterized by the
transition of ferromagnetic bcc Fe to paramagnetic fcc Fe.
The results provide a good reference to understand the intrinsic
mechanical properties of Fe as a potential structural material in
the nuclear fusion Tokamak. |
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Keywords: | Fe theoretical tensile
strength phase transition first-principles computational tensile
test |
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