A Study of Stracture Phase Transitions Caused with Tensile Stress of Single Crystal Iron - Simulations of Uniaxial Tension Tests using Molecular Dynamics.

This report describes molecular dynamics simulations of tensile tests of single crystal pure iron. There are a few experimental data of plastic region tensile tests of pure iron. In this simulation, strain range are elastic and plastic region, and to fracture point and temperature conditions are 100K to 1100K.In this report, different three kinds of models of tensile directions ([001], [011] and [111]) are used. They are axis of rotational symmetry of bcc-type crystals. In the simulation results, stress-strain diagrams are important. They are different from polycrystal iron's in macro-scale. The stress-strain diagrams differ from tensile directions and temperatures. In tensile tests of [001] and [011] directions, we find second elastic regions after plastic regions. In second elastic regions, crystal structure types are changed from bcc-type. We find two types of structure phase transitions.