日本金属学会誌

J. Japan Inst. Metals, Vol. 75, No. 2 (2011),
pp. 104-109

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

Hideki Mori, Hajime Kimizuka and Shigenobu Ogata

Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531

Abstract:

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.


(Received 2010/6/15)

Keywords:

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


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