Microscopic Phase-Field Modeling of Edge and Screw Dislocation Core Structures and Peierls Stresses of BCC Iron

作者：Mori Hideki^*; Kimizuka Hajime; Ogata Shigenobu

来源：Journal of the Japan Institute of Metals, 2011, 75(2): 104-109.

DOI：10.2320/jinstmet.75.104

• BCC iron
• dislocation structure
• Peierls stress
• microscopic phase field modeling
• generalized stacking fault energy surface
• Peierls-Nabarro model
• density functional theory

We investigate edge and screw dislocation core structures and Peierls stresses of BCC iron using microscopic phase field (MPF) modeling. Parameters needed for the MPF modeling, such as the generalized stacking fault (GSF) energy, are determined based on first principles density functional theory (DFT) calculations. Screw dislocation core has six fold symmetric structure and 0.05 nm width. The edge dislocation core is three times wider than the screw dislocation core. The Peierls stresses of edge and screw dislocations are estimated as 0.07 GPa and 2.8 GPa, respectively.

• 出版日期2011-2