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

Hydrogen Diffusion and Trapping in α -Iron: The Role of Quantum and Anharmonic Fluctuations

(2018) Bingqing Cheng et al.   PHYSICAL REVIEW LETTERS

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

(2018) Daniele Dragoni et al.   PHYSICAL REVIEW MATERIALS

Quantum effects on dislocation motion from ring-polymer molecular dynamics

(2018) Rodrigo Freitas et al.   npj Computational Materials

A phenomenological dislocation mobility law for bcc metals

(2016) Giacomo Po et al.   ACTA MATERIALIA

Dislocation impacts on iron/precipitate interfaces under shear loading

(2016) Astrid Elzas et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Thermoelastic properties ofα-iron from first-principles

(2015) Daniele Dragoni et al.   PHYSICAL REVIEW B

First-principles prediction of kink-pair activation enthalpy on screw dislocations in bcc transition metals: V, Nb, Ta, Mo, W, and Fe

(2015) L. Dezerald et al.   PHYSICAL REVIEW B

Simulations of bcc tantalum screw dislocations: Why classical inter-atomic potentials predict {112} slip

(2014) Lucas M. Hale et al.   COMPUTATIONAL MATERIALS SCIENCE

Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation

(2014) Sankar Narayanan et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

Comparative study of embedded atom potentials for atomistic simulations of fracture inα-iron

(2014) Johannes J Möller et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Ab initiomodeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals

(2014) L. Dezerald et al.   PHYSICAL REVIEW B

Stress dependence of the Peierls barrier of 1/2〈111〉 screw dislocations in bcc metals

(2013) R. Gröger et al.   ACTA MATERIALIA

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W

(2013) Lisa Ventelon et al.   ACTA MATERIALIA

Prediction of the kink-pair formation enthalpy on screw dislocations inα-iron by a line tension model parametrized on empirical potentials and first-principles calculations

(2013) Laurent Proville et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Free Energy Generalization of the Peierls Potential in Iron

(2013) M. R. Gilbert et al.   PHYSICAL REVIEW LETTERS

Constrained nudged elastic band calculation of the Peierls barrier with atomic relaxations

(2012) R Gröger et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Structure identification methods for atomistic simulations of crystalline materials

(2012) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quantum effect on thermally activated glide of dislocations

(2012) Laurent Proville et al.   NATURE MATERIALS

Singular orientations and faceted motion of dislocations in body-centered cubic crystals

(2012) K. Kang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Magnetic Bond-Order Potential for Iron

(2011) M. Mrovec et al.   PHYSICAL REVIEW LETTERS

Kinetics of dislocations in pure Fe. Part I. In situ straining experiments at room temperature

(2010) D. Caillard   ACTA MATERIALIA

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Low temperature deformation in iron studied with dislocation dynamics simulations

(2009) S. Naamane et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Stress-dependent Peierls potential: Influence on kink-pair activation

(2009) David Rodney et al.   PHYSICAL REVIEW B

Multiscale modeling of plastic deformation of molybdenum and tungsten. III. Effects of temperature and plastic strain rate

(2008) R. Gröger et al.   ACTA MATERIALIA