Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential
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Using atomistic simulations, the effect of jogs on the cross-slip of screw character dislocations and screw-dipole annihilation was examined for both FCC Cu and Ni. The stress-free activation energy for cross-slip at jogs is close to 0.4 eV in Cu, determin ...
Molecular dynamics simulations of dislocation/obstacle interactions are enhancing our physical understanding of plasticity. However, despite increasing computational power, the interaction between simulation cell boundaries and the long ranged fields of di ...
Institute of Physics2015
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The parameterisation of accurate and transferable repulsive potentials is a key ingredient for the self-consistent-charge density functional tight-binding method (SCC-DFTB). In the conventional parameterisation scheme the balanced description of different ...
Taylor & Francis2013
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Low-temperature deformation of body-centered cubic metals shows a significant amount of plastic slip on planes with low shear stresses, a phenomenon called anomalous slip. Despite progress in atomistic modeling of the consequences of complex stress states ...
American Physical Society2014
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The core structures of < c + a > edge and screw dislocations in Mg are computed using density functional theory (DFT). Both types dissociate into two 1/2 < c + a > partials on the second-order pyramidal planes. These DFT results are then allowed to relax w ...
Elsevier2014
Body-centered cubic metals are of high technological interest: for example tungsten as potential plasma facing component in future fusion reactors, molybdenum employed in aircraft parts, niobium as superconducting magnets, etc. The characteristics of their ...
Molecular dynamics simulation is used to study the formation of the a(0) < 1 0 0 > binary dislocation junction in body-centered cubic Fe. Results show that under an applied strain two intersecting 1/2 a(0) < 1 1 1 > dislocations, one mobile edge and one im ...
Degradation of mechanical properties due to nanometric irradiation induced defects is one of the challenging issues in designing ferritic materials for future nuclear fusion reactors. Various types of defects, namely dislocation loops, voids, He bubbles an ...
In this study, we report our observation of the interaction between a moving dislocation and an obstacle of dislocation character in pure bcc-Fe using a TEM in situ straining experiment at room temperature. Our observations reveal that the interaction of a ...
Taylor & Francis Ltd2013
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Treatment of 3-hydroxyoxindoles with trichloroacetonitrile (1.3 equiv.) and a catalytic amount of DBU (0.1 equiv.) followed by addition of nucleophiles (1.5 equiv.) and diphenylphosphoric acid (0.2 equiv.) afforded the 3,3-disubstituted oxindoles in good t ...
