Publication

Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential

Related publications (47)

Graph Chatbot

Chat with Graph Search

Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.

DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.

Analysis of spurious image forces in atomistic simulations of dislocations

William Curtin, Benjamin Alexander Szajewski

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

Screw dislocation cross slip at cross-slip plane jogs and screw dipole annihilation in FCC Cu and Ni investigated via atomistic simulations

Satish I Rao

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 ...

Elsevier2015

First-principles core structures of < c+a > edge and screw dislocations in Mg

William Curtin, Maryam Ghazisaeidi

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

Atomistic simulation of the a(0) < 1 0 0 > binary junction formation and its unzipping in body-centered cubic iron

Seyed Masood Hafez Haghighat

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 ...

Pergamon-Elsevier Science Ltd2014

, ,

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

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 ...

EPFL2013

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

In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion

Ursula Röthlisberger, Ivano Tavernelli, Elisa Liberatore

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

Synthesis of 3,3-disubstituted oxindoles by one-pot integrated Brønsted base-catalyzed trichloroacetimidation of 3-hydroxyoxindoles and Brønsted acid-catalyzed nucleophilic substitution reaction

Qian Wang, Jieping Zhu, Cyril Piemontesi

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 ...

Royal Soc Chemistry2013

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 ...

EPFL2010