Abstract
Superdislocation core structures in L12 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls-Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.
| Original language | English |
|---|---|
| Pages (from-to) | 4545-4554 |
| Number of pages | 10 |
| Journal | Acta Materialia |
| Volume | 50 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - Oct 28 2002 |
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ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Materials Science(all)
- Metals and Alloys
Cite this
Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge : Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations. / Mryasov, O. N.; Gornostyrev, Yu N.; Van Schilfgaarde, M.; Freeman, Arthur J.
In: Acta Materialia, Vol. 50, No. 18, 28.10.2002, p. 4545-4554.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Superdislocation core structure in L12 Ni3Al, Ni3Ge and Fe3Ge
T2 - Peierls-Nabarro analysis starting from ab-initio GSF energetics calculations
AU - Mryasov, O. N.
AU - Gornostyrev, Yu N.
AU - Van Schilfgaarde, M.
AU - Freeman, Arthur J
PY - 2002/10/28
Y1 - 2002/10/28
N2 - Superdislocation core structures in L12 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls-Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.
AB - Superdislocation core structures in L12 Ni3Ge, Fe3Ge and Ni3Al were determined on the basis of ab-initio generalized stacking fault (GSF) energetics calculations. Superdislocation dissociation schemes, partials separation and core widths were calculated within the modified Peierls-Nabarro (PN) model with ab-initio GSF parameterization. Calculated superdislocation core structure parameters were found to be in agreement with available experimental data. The superdislocation core with type I (fourfold) dissociation was found to be unstable in Fe3Ge but stable and energetically preferred in Ni3Ge and Ni3Al. These results allows us to suggest a mechanism for the octahedral glide being inactive in Fe3Ge which is found to be different in several aspects with those discussed so far in the literature.
UR - http://www.scopus.com/inward/record.url?scp=0037190934&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0037190934&partnerID=8YFLogxK
U2 - 10.1016/S1359-6454(02)00282-3
DO - 10.1016/S1359-6454(02)00282-3
M3 - Article
AN - SCOPUS:0037190934
VL - 50
SP - 4545
EP - 4554
JO - Acta Materialia
JF - Acta Materialia
SN - 1359-6454
IS - 18
ER -