Hideki Mori, Hajime Kimizuka and Shigenobu Ogata
Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Toyonaka 560-8531
We calculate the generalized-stacking-fault (GSF) energy surface of BCC iron by using first principles density functional theory (DFT). We employ the semidiscrete variational Peierls-Nabarro (SVPN) model to investigate the edge dislocation properties of BCC iron. The dislocation core width and Peierls stress are estimated as 0.20 nm and 80 MPa, respectively. We also estimate the GSF energy surface and dislocation properties using two different embedded atom method (EAM) potentials and compare with the DFT results.
BCC iron, dislocation properties, generalized stacking fault energy surface, semidiscrete variational Peierls-Nabarro model, Peierls stress, density functinal theory, embedded atom method
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