Geometries of edge and mixed dislocations in bcc Fe from first-principles calculations

Nanoscale Solute Partitioning and Carbide Precipitation in a Multiphase TRIP Steel Analyzed by Atom Probe Tomography

(2018) Arun Devaraj et al.   JOM

Edge dislocations as sinks for sub-nanometric radiation induced defects in α-iron

(2018) N. Anento et al.   JOURNAL OF NUCLEAR MATERIALS

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

(2018) Daniele Dragoni et al.   PHYSICAL REVIEW MATERIALS

Effect of orientation of prismatic dislocation loops on interaction with free surfaces in BCC iron

(2017) Jan Fikar et al.   JOURNAL OF NUCLEAR MATERIALS

Assessment of hardening due to dislocation loops in bcc iron: Overview and analysis of atomistic simulations for edge dislocations

(2016) G. Bonny et al.   JOURNAL OF NUCLEAR MATERIALS

Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales

(2015) Ebrahim Asadi et al.   PHYSICAL REVIEW B

Influence of the dislocation core on the glide of the ½〈111〉{110} edge dislocation in bcc-iron: An embedded atom method study

(2014) S.M. Hafez Haghighat et al.   COMPUTATIONAL MATERIALS SCIENCE

Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

(2014) M. A. Bhatia et al.   JOURNAL OF APPLIED PHYSICS

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

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

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

(2013) Lisa Ventelon et al.   ACTA MATERIALIA

Atomistic simulation of the a0 〈100〉 binary junction formation and its unzipping in body-centered cubic iron

(2013) S.M. Hafez Haghighat et al.   ACTA MATERIALIA

Theory and simulation of the diffusion of kinks on dislocations in bcc metals

(2013) T. D. Swinburne et al.   PHYSICAL REVIEW B

“Conjugate Channeling” Effect in Dislocation Core Diffusion: Carbon Transport in Dislocated BCC Iron

(2013) Akio Ishii et al.   PLoS One

Hydrogen-induced change in core structures of {110}[111] edge and {110}[111] screw dislocations in iron

(2013) Shuai Wang et al.   Scientific Reports

Quantum effect on thermally activated glide of dislocations

(2012) Laurent Proville et al.   NATURE MATERIALS

Direct calculation of the lattice Green function with arbitrary interactions for general crystals

(2012) Joseph A. Yasi et al.   PHYSICAL REVIEW E

Irradiation-Induced Formation of Nanocrystallites withC15Laves Phase Structure in bcc Iron

(2012) M.-C. Marinica et al.   PHYSICAL REVIEW LETTERS

Microstructure and mechanical properties at different length scales and strain rates of nanocrystalline tantalum produced by high-pressure torsion

(2011) Q. Wei et al.   ACTA MATERIALIA

Interaction of an edge dislocation with Cu–Ni-vacancy clusters in bcc iron

(2011) Dmitry Terentyev et al.   JOURNAL OF NUCLEAR MATERIALS

Edge dislocation mobilities in bcc Fe obtained by molecular dynamics

(2011) S. Queyreau et al.   PHYSICAL REVIEW B

First-principles data for solid-solution strengthening of magnesium: From geometry and chemistry to properties

(2010) Joseph A. Yasi et al.   ACTA MATERIALIA

Comparison of empirical interatomic potentials for iron applied to radiation damage studies

(2010) L. Malerba et al.   JOURNAL OF NUCLEAR MATERIALS

Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation

(2010) P A Gordon et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Deviations and polarity of [100] dislocations in bcc metals

(2010) Gunther Schoeck et al.   PHILOSOPHICAL MAGAZINE LETTERS

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

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

Structure and mobility of the 12{112} edge dislocation in BCC iron studied by molecular dynamics

(2009) G. Monnet et al.   ACTA MATERIALIA

PHON: A program to calculate phonons using the small displacement method

(2009) Dario Alfè   COMPUTER PHYSICS COMMUNICATIONS

Interatomic potentials for hydrogen inα–iron based on density functional theory

(2009) Ashwin Ramasubramaniam et al.   PHYSICAL REVIEW B

Dislocation interaction with C in α-Fe: A comparison between atomic simulations and elasticity theory

(2008) Emmanuel Clouet et al.   ACTA MATERIALIA

Lattice Green function for extended defect calculations: Computation and error estimation with long-range forces

(2008) D. R. Trinkle   PHYSICAL REVIEW B

Second-order junctions and strain hardening in bcc and fcc crystals

(2008) Ronan Madec et al.   SCRIPTA MATERIALIA