Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Al

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dc.contributor.authorChentouf, Saraen_US
dc.contributor.authorRaulot, Jean-Marcen_US
dc.contributor.authorAourag, Hafiden_US
dc.contributor.authorGrosdidier, Thierryen_US
dc.date.accessioned2013-01-30T10:47:31Zen_US
dc.date.available2013-01-30T10:47:31Zen_US
dc.date.issued2012-01-03en_US
dc.description.abstractThe formation energies of the T .M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of 5 (310)[ 001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increasesen_US
dc.identifier.other10.4028/www.scientific.net/MSF.706-709.1095en_US
dc.identifier.urihttps://dspace.univ-tlemcen.dz/handle/112/1379en_US
dc.language.isoenen_US
dc.subjectAb Initioen_US
dc.subjectDefect Stabilityen_US
dc.subjectFeen_US
dc.subjectGrain Boundaryen_US
dc.subjectTransition Metalen_US
dc.titleDensity Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Alen_US
dc.typeArticleen_US

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