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采用基于密度泛函理论的平面波赝势方法,研究了三轴加载的非静水压力和静水压力对铁从体心立方结构(bcc,α相)到六角密排结构(hcp,ε相)相变压力和磁性的影响,结果发现:在0—18GPa压力范围内,相对静水压力条件,随着压力的升高,bcc结构的原子磁矩在非静水压力下降低得更快;在非静水压力下,相变更容易发生,相变压力随着非静水压力程度的增加而降低;并且对非静水压力对相变压力影响的物理机理进行了讨论.
The three-axis non-hydrostatic pressure and hydrostatic pressure were used to study the phase transformation of iron from the body-centered cubic structure (bcc, α phase) to the hexagonal close-packed structure (hcp, ε phase) using the plane wave pseudopotential method based on density functional theory Pressure and magnetism. The results show that the atomic magnetic moment of bcc structure decreases faster under non-hydrostatic pressure with the increase of pressure under the condition of relative hydrostatic pressure in the pressure range of 0-18GPa. Under non-hydrostatic pressure , The phase transition is easier to occur, the phase transition pressure decreases with the increase of non-hydrostatic pressure, and the physical mechanism of the influence of non-hydrostatic pressure on the phase transition pressure is discussed.