Interactions and phase stability in Ni-rich Ni-W alloys
(English)Manuscript (preprint) (Other academic)
Interatomic interactions and phase transformation in Ni-rich Ni-W alloys are investigated using rst-principlesmethods and statistical thermodynamics simulations. The formation enthalpies of fcc and bcc random as wellas some fcc-based ordered structures are determined in the ferromagnetic and nonmagnetic states. The effective interactions are calculated in supercell ab initio calculations and using screened generalized perturbation method(SGPM). We find the stable fcc-based ordered structures are D1a, DO22 and Pt2Mo phases and they can be observed in the Ni-25 at.% W, Ni-25 at.% W and Ni-33 at.% W alloys, respectively. The calculated atomic short-range order results are in reasonable agreement with experiments and other theoretical investigations.
Metallurgy and Metallic Materials
IdentifiersURN: urn:nbn:se:kth:diva-189868OAI: oai:DiVA.org:kth-189868DiVA: diva2:949580
We are working on the manuscript at present, here we put the main result in abstract, and detailed discussions of this manuscript can be seen in the licentiate thesis: Interactions and phase stability in Ni-rich binary alloys.
QC 201607212016-07-212016-07-212016-07-21Bibliographically approved