Publication
Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential
Related publications (47)
Optimization of Embedded Atom Method Interatomic Potentials to Simulate Defect Structures and Magnetism in [alpha]-Fe
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 ...
EPFL2010Deformation mechanism in nanocrystalline FCC metals studied by atomistic simulations
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 ...
EPFL2010An Atomistic Simulation Method for Oxygen Impurities in Aluminium Based on Variable Charge Molecular Dynamics
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 ...
EPFL2010Atomistic study of edge and screw textless c plus a textgreater dislocations in magnesium
The gamma surfaces in the pyramidal I {1 -1 0 1} and II {1 1 -2 2} planes for hexagonal close packed Mg have been calculated using two embedded-atom-method potentials and by ab initio methods, and reasonable agreement is obtained for key stacking fault ene ...
2010Basal and prism dislocation cores in magnesium: comparison of first-principles and embedded-atom-potential methods predictions
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 ...
2009Atomistic simulation of ½ screw dislocations in BCC tungsten
Atomistic simulations are used to describe the ½ screw dislocation in tungsten. Two different embedded atom model (EAM) potentials and one bond-order potential (BOP) are compared. A new analytical approach for constructing asymmetrical screw dislocati ...
Trans Tech Publications Ltd, Laublsrutistr 24, Ch-8717 Stafa-Zurich, Switzerland2009Atomistic simulations of nanometric dislocation loops in bcc tungsten
Small dislocation loops formed from self-interstitial atoms (SIAs) are commonly found in irradiated metals. These defects significantly influence the mechanical properties of the materials. Atomistic simulations are used to describe nanometric circular dislo ...
Elsevier2009Effect of interatomic potential on the behavior of dislocation-defect interaction simulation in α-Fe
Molecular dynamics simulation is one of the most useful methods to model defect generation and subsequent change in mechanical properties in material that will suffer irradiation in the future fusion reactors. This work is aimed at showing the influence of ...
2008On the relationship between the microstructure and the mechanical properties of an ODS ferritic/martensitic steel
In the quest of materials for the first wall of the future fusion reactor, it has been shown that oxide dispersion strengthened (ODS) ferritic / martensitic (F/M) steels appear to be promising candidates. The inherent good mechanical properties supported b ...
EPFL2008Density-functional theory study of Au, Ag and Cu defects in germanium
Alexandra Sarabando de Carvalho
Gold, silver and copper defects in germanium are modeled using density functional theory. The structures and electrical properties of the substitutional metals are calculated in excellent agreement with experiment. Interstitial Au, Ag and Cu are found to b ...
2008