Structure phase transition from α to ε in Fe under non-hydrostatic pressure: an ab initio study

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Abstract
We performed first-principles calculations for the pressure-induced martensitic phase transition from the ground state ferromagnetic bcc phase to a nonmagnetic hcp phase in Fe under hydrostatic and non-hydrostatic pressure based on density-functional theory, employing the pseudopotentional and plane-wave method. The calculated results show that the magnetic moment of bcc iron under non-hydrostatic conditions decreases faster than that under hydrostatic conditions as the stress increases from 0 GPa to 18 GPa. Theoretical calculations prove that non-hydrostatic conditions can significantly reduce the bcc phase to hcp phase transition pressure. The critical stress for bcc-to-hcp transformation decreases linearly as the non-hydrostatic effect increases. The physical origins of the influence of non-hydrostatic pressure on the transition pressure are discussed.

Keywords:
phase transition /

non-hydrostatic pressure /

iron /
Authors and contacts
Lu Zhi-Peng³,

Zhu Wen-Jun³,

Liu Shao-Jun¹,

Lu Tie-Cheng²,

Chen Xiang-Rong²

(1)北京师范大学物理系，北京 100875; (2)四川大学物理科学与技术学院，成都 610064; (3)四川大学物理科学与技术学院，成都 610064；中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室，绵阳 621900
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