The Study Of Physical Properties Of Iron Under High Pressure And High Temperature

In this thesis, the physical properties of iron under high pressure and high temperature were computed, simulated and analyzed by self-consistent of charge-discrete variation-embedded cluster model (DV--X a method). The pressure was deduced from the total energies. The corresponding computational procedure was programmed. The relation of pressure vs. volume was deduced. Molecular Dynamics was employed to simulate the curves of pressure vs. volume and temperature vs. volume. Some further simulation was proposed.Under various pressures, the volume can be attributed to the unit cell volume, then the system total energy can be obtained. The three possible structures (bcc, fcc and hep) of iron were investigated over a range of volume, respectively. The relation of total energy vs. volume was obtained, then the relation of pressure vs. volumes was deduced also. The physical properties of iron under high pressure and the transition in the three structures were discussed.In this work, we mainly study the iron by DV-X a method under high pressure without considering temperature. DV--X a method is limited under high pressure and high temperature Therefore, we also tried the molecular dynamics simulation method by using a program named VASP. The molecular...