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日本金属学会誌
Vol. 73 (2009) No. 8 P 595-600

記事言語:

http://doi.org/10.2320/jinstmet.73.595

特集「計算材料科学・工学の最前線(1)」

  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.

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