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Volumn 84, Issue 14, 2011, Pages

First-principles study on the interaction of H interstitials with grain boundaries in α- and γ-Fe

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EID: 80155211154     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.84.144121     Document Type: Article
Times cited : (246)

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    • For the NEB calculations, a 120 atom supercell with lattice constants of a = 8.84 Å, b = 8.34 Å, and c = 18.71 Å was used; the error in the energy barrier due the interface-interface interaction is estimated to be less than 40 meV.


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