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dc.contributor.authorAurélie Jacob
dc.contributor.authorClemens Schmetterer
dc.contributor.authorLorenz Singheiser
dc.contributor.authorAngus Gray-Weale
dc.contributor.authorBengt Hallstedt
dc.contributor.authorAndrew Watson
dc.date.accessioned2016-06-29T19:44:46Z
dc.date.accessioned2016-06-29T19:44:46Z
dc.date.accessioned2016-06-29T19:44:46Z
dc.date.accessioned2016-06-29T19:44:46Z
dc.date.available2016-06-29T19:44:46Z
dc.date.available2016-06-29T19:44:46Z
dc.date.available2016-06-29T19:44:46Z
dc.date.available2016-06-29T19:44:46Z
dc.identifier.urihttp://hdl.handle.net/11256/744
dc.description.abstractIn the present work, new descriptions of the thermodynamic properties of the Fe–W system were established based on the Calphad approach using the PARROT module of the Thermo-Calc software. For the present work, existing experimental data from the available literature and own thermodynamic data of the intermediate intermetallic phases based on atomistic computational tools, i.e. density functional theory (DFT) and phonon calculations, were used. Two different phase diagrams of this system were made using the enthalpy of formation data at 0 K from DFT only or the finite temperature Gibbs energies from phonon calculations, respectively, for the description of the end-member Gibbs energies according to the chosen sublattice models.en_US
dc.relation.uri10.1016/j.calphad.2015.04.010en_US
dc.subjectPhase diagramen_US
dc.subjectPhonon calculationsen_US
dc.subjectDFT calculationsen_US
dc.subjectCalphaden_US
dc.titleModeling of Fe–W phase diagram using first principles and phonons calculationsen_US
dc.typeDataseten_US


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