[P1-16] Crystal orientation evolution analysis during deformation using molecular dynamics
Usually, metallic materials are anisotropic material, for example, in a tensile testing of single crystal, stress and strain relationship depends on tensile direction. Although, when grains in polycrystalline metals have fully random crystal orientation, respectively, anisotropy of the metals is reduced. However, in the actual metallic materials, the grains don’t have fully random crystal orientation and the grains have been limited to specific crystal orientations that depends on crystal structures and/or plastic deformation processes, etc. In other words, the polycrystalline metals have the texture. Mechanical properties of the polycrystalline metals that have texture is depended on the texture. Therefore, controlling the texture is one of important problems for improving the mechanical properties of metals. The mechanism of the texture formation during deformation is rotation of each grain, macroscopically. An elementary step of the rotation of the grains is dislocation movement, microscopically. The dislocation movements depend on the crystal structures and the stress state, etc. In result, the texture depends on the crystal structures, etc. Although, the dislocation movement is the elementary step of the texture formation, the texture formation should be reproducible by molecular dynamics. But the simulation result reports are not many.
In this study, we will show molecular dynamics simulation results for the crystal rotation of body-centered cubic iron during deformation at 300 K. We will show two results. First, an algorithm that is determined equivalent crystal orientation from atomic configures is described and inspected. Second, crystal rotation evolution during tensile deformation on molecular dynamics simulation using the algorithm will be shown. As a result, we will show two results, 1) the crystal rotation of the simulation is corresponded to the theoretical result, and 2) when multi slip systems are activated, crystal orientation is stable, but when single slip system is activated, crystal orientation is changed.
In this study, we will show molecular dynamics simulation results for the crystal rotation of body-centered cubic iron during deformation at 300 K. We will show two results. First, an algorithm that is determined equivalent crystal orientation from atomic configures is described and inspected. Second, crystal rotation evolution during tensile deformation on molecular dynamics simulation using the algorithm will be shown. As a result, we will show two results, 1) the crystal rotation of the simulation is corresponded to the theoretical result, and 2) when multi slip systems are activated, crystal orientation is stable, but when single slip system is activated, crystal orientation is changed.