Abstract
Molecular-dynamic simulations have been used to study the structure evolution in iron melts rapidly cooled under different pressures. An extreme cooling rate (4×1012K/s) was adopted in the cooling process. The simulation results show that at the ambient pressure, martensitic transformation happened. However, at a pressure of 1.4GPa, the system passes from bcc structure to a less closed packed structure which is composed of both full icosahedra clusters and bcc structure. With the increase of pressures, an amorphous state was observed, and a compacted local structure with more defected icosahedra is obtained. This work contributes to a better understanding about the dynamics of phase transitions in iron under high pressure, especially during the extremely fast cooling process.
Highlights
The study of high pressure-induced structure transitions pressure-induced transition were studied
The pair distribution function (PDF) is a useful tool to describe the structure of a system, of liquids
The PDF has an infinite number of sharp peaks whose separations and heights are characteristic of the lattice structure
Summary
The study of high pressure-induced structure transitions pressure-induced transition were studied. The pair distribution function (PDF) was computed for different pressure, and the pairs analysis (PA)[18] method is used to identify the glass-forming ability and the structure evolution of the system.
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