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Structure and strength of (1 1 0) tilt grain boundaries in bcc Fe: an atomistic study
Terentyev, Dimitry; He, X.; Serra Tort, Ana María; Kuriplach, J.
Universitat Politècnica de Catalunya. Departament de Matemàtica Aplicada III; Universitat Politècnica de Catalunya. SC-SIMBIO - Sistemes complexos. Simulació discreta de materials i de sistemes biològics
In this work we study a set of $\left<{1\:1\:0}\right>$ tilt grain boundaries (GB) with a misorientation angle varied from 26º to 141º by applying atomistic calculations in α-Fe. A set of different interatomic potentials was used to deduce the most energetically favourable configurations, the gamma surface profile and sliding pathway. The uniaxial loading tests were performed by pulling apart two grains to calculate the separation energy profile, cleavage stress and to study the process of the formation of free surfaces during the simulated cleavage fracture. We show that the resistance of a grain boundary to slide is closely related to its structure. The results of the loading tests have shown that the cleavage fracture process may involve: (i) reconstruction of the surface and/or formation of two non-equivalent open surfaces; (ii) movement of the grain boundary front, which involves sliding and thus allows to accommodate the applied strain by plastic deformation.
Àrees temàtiques de la UPC::Matemàtiques i estadística::Matemàtica aplicada a les ciències
Iron
Grain boundaries
Atoms
Simulation methods
Cristal·lització
Àtoms
Ferro
Simulació, Mètodes de
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