Multiscale modelling of bi-crystal grain boundaries in bcc iron
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Procedures for synthesizing and meshing digital polycrystalline microstructures are demonstrated. The meshing operation relies on a metric field, yielding a nonuniform mesh size and a nonuniform mesh aspect ratio. Isotropic meshing is done in the grains in ...
Despite many years of intensive research there still remain many unresolved questions in powder and ceramic technology. A majority of these issues are linked to interfacial phenomena of atomic scale origin, which makes their experimental investigation very ...
Impurities are known to have a significant impact on materials properties. In particular, the presence of impurities can change mechanical properties and stabilize the microstructure by reducing grain growth and recrystallization processes. In the past ato ...
Pure and barium titanate (BT) powders doped with different lanthanum concentration were prepared by the polymeric precursor method (Pechini process) which was carried out as a three-stage process from organometallic complexes. Sintering of pressed powders ...
Polycrystalline materials with crystallite diameters below hundred nanometer exhibit extraordinary strength which goes along with a decrease in ductility. In order to tailor tough materials, which combine strength and ductility, the underlying deformation ...
Coupled grain boundary motion was simulated in a three-dimensional nanocrystalline Al grain boundary network using molecular dynamics. It is shown that, in spite of the triple junction constraints, a symmetrical Sigma 75 tilt boundary can migrate during th ...
Molecular dynamics simulations were performed to estimate the dissociation energies of helium interstitials, vacancies and self-interstitial atoms from small helium-vacancy clusters. Several sets of empirical potentials have been tested and compared with a ...
Ab initio electronic structure methods have reached a satisfactory accuracy for the calculation of static properties, but remain too expensive for quantum dynamical calculations. Recently, an efficient semiclassical method was proposed to evaluate the accu ...
Magnetism is largely responsible for the body centered cubic to face centered cubic structural phase transition occurring in iron at 1185 K and to many anomalies in the vicinity of the ferromagnetic to paramagnetic phase transition at 1043 K, as for instan ...
The core structures of screw and edge dislocations on the basal and prism planes in Mg, and the associated gamma surfaces, were studied using an ab initio method and the embedded-atom-method interatomic potentials developed by Sun et al and Liu et al. The ...
