Crystal-to-crystal phase transformation of Fe3O4 magnetite under uniaxial compression

Structural properties of magnetite under a uniaxial compression have been investigated based on first-principles molecular dynamics simulations. A significant structural transformation was observed when the uniaxial compression of 50 GPa was applied in magnetite along the [110] direction. This crystal-to-crystal transformation was irreversible and obtained structures were clearly distinct from the hydrostatic high-pressure phases already reported. It is expected that the obtained crystal phases exhibit different magnetic or electronic properties from the other crystalline phases and may be helpful to understand the complex phase transformation mechanisms of magnetite such as the Verwey transition