Orbital-free density functional theory simulations of dislocations in magnesium

Ilgyou Shin, Emily A. Carter

Research output: Contribution to journalArticle

41 Citations (Scopus)

Abstract

Metal plasticity is controlled by nucleation and motion of dislocations. Key metrics determining the ease of these two events are stacking fault energies (SFEs) and dislocation structures. Here we study screw and edge dislocation structures on the basal, prismatic and pyramidal planes in hexagonal-close- packed magnesium (Mg) using orbital-free density functional theory (OFDFT) in order to gain insight into plastic deformation mechanisms in Mg. The accuracy of the method is first benchmarked against the more accurate Kohn-Sham DFT (KSDFT) with emphasis on testing OFDFT's main approximations, i.e. the kinetic energy density functional and the bulk-derived local pseudopotential by comparing predicted equilibrium bulk energies, elastic constants and various SFEs. Then we compare generalized SFEs for the basal, prismatic and pyramidal slip systems calculated by OFDFT versus two mainstream counterparts, KSDFT and the classical potential embedded atom method (EAM). The latter produces spurious minima along the generalized SFE surface on the prismatic plane whereas OFDFT agrees with qualitative experimental observations. Thereafter, we optimize isolated dislocation structures within periodic cells containing a few thousand atoms. We predict that on the basal plane, the screw and edge dislocations separate into partial dislocations with widths of ∼12 and ∼24 Å, respectively. Screw dislocations on the prismatic and pyramidal planes preferentially cross-slip and dissociate on the basal plane although a local minimum exists for a dissociated prismatic screw dislocation with widths of ≥∼5 Å. By contrast, the edge dislocations on prismatic and pyramidal planes are predicted to remain undissociated. Such cross-slip behavior of screw dislocations is not reproduced by EAM simulations. We propose that the propensity for screw dislocations to remain on or cross-slip to Mg's basal plane, along with the compact nature of edge dislocations on non-basal planes, is likely to be responsible for its limited ductility.

Original languageEnglish (US)
Article number015006
JournalModelling and Simulation in Materials Science and Engineering
Volume20
Issue number1
DOIs
StatePublished - Jan 1 2012

Fingerprint

Screw dislocations
screw dislocations
Magnesium
Dislocation
Density Functional
Density functional theory
magnesium
stacking fault energy
Edge dislocations
edge dislocations
Stacking faults
density functional theory
Screw Dislocation
orbitals
Stacking
slip
Slip
Simulation
Fault
embedded atom method

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanics of Materials
  • Materials Science(all)
  • Computer Science Applications
  • Modeling and Simulation

Cite this

@article{8f0e077e063a4ee39048f02162f44faf,
title = "Orbital-free density functional theory simulations of dislocations in magnesium",
abstract = "Metal plasticity is controlled by nucleation and motion of dislocations. Key metrics determining the ease of these two events are stacking fault energies (SFEs) and dislocation structures. Here we study screw and edge dislocation structures on the basal, prismatic and pyramidal planes in hexagonal-close- packed magnesium (Mg) using orbital-free density functional theory (OFDFT) in order to gain insight into plastic deformation mechanisms in Mg. The accuracy of the method is first benchmarked against the more accurate Kohn-Sham DFT (KSDFT) with emphasis on testing OFDFT's main approximations, i.e. the kinetic energy density functional and the bulk-derived local pseudopotential by comparing predicted equilibrium bulk energies, elastic constants and various SFEs. Then we compare generalized SFEs for the basal, prismatic and pyramidal slip systems calculated by OFDFT versus two mainstream counterparts, KSDFT and the classical potential embedded atom method (EAM). The latter produces spurious minima along the generalized SFE surface on the prismatic plane whereas OFDFT agrees with qualitative experimental observations. Thereafter, we optimize isolated dislocation structures within periodic cells containing a few thousand atoms. We predict that on the basal plane, the screw and edge dislocations separate into partial dislocations with widths of ∼12 and ∼24 {\AA}, respectively. Screw dislocations on the prismatic and pyramidal planes preferentially cross-slip and dissociate on the basal plane although a local minimum exists for a dissociated prismatic screw dislocation with widths of ≥∼5 {\AA}. By contrast, the edge dislocations on prismatic and pyramidal planes are predicted to remain undissociated. Such cross-slip behavior of screw dislocations is not reproduced by EAM simulations. We propose that the propensity for screw dislocations to remain on or cross-slip to Mg's basal plane, along with the compact nature of edge dislocations on non-basal planes, is likely to be responsible for its limited ductility.",
author = "Ilgyou Shin and Carter, {Emily A.}",
year = "2012",
month = "1",
day = "1",
doi = "https://doi.org/10.1088/0965-0393/20/1/015006",
language = "English (US)",
volume = "20",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "1",

}

Orbital-free density functional theory simulations of dislocations in magnesium. / Shin, Ilgyou; Carter, Emily A.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 20, No. 1, 015006, 01.01.2012.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Orbital-free density functional theory simulations of dislocations in magnesium

AU - Shin, Ilgyou

AU - Carter, Emily A.

PY - 2012/1/1

Y1 - 2012/1/1

N2 - Metal plasticity is controlled by nucleation and motion of dislocations. Key metrics determining the ease of these two events are stacking fault energies (SFEs) and dislocation structures. Here we study screw and edge dislocation structures on the basal, prismatic and pyramidal planes in hexagonal-close- packed magnesium (Mg) using orbital-free density functional theory (OFDFT) in order to gain insight into plastic deformation mechanisms in Mg. The accuracy of the method is first benchmarked against the more accurate Kohn-Sham DFT (KSDFT) with emphasis on testing OFDFT's main approximations, i.e. the kinetic energy density functional and the bulk-derived local pseudopotential by comparing predicted equilibrium bulk energies, elastic constants and various SFEs. Then we compare generalized SFEs for the basal, prismatic and pyramidal slip systems calculated by OFDFT versus two mainstream counterparts, KSDFT and the classical potential embedded atom method (EAM). The latter produces spurious minima along the generalized SFE surface on the prismatic plane whereas OFDFT agrees with qualitative experimental observations. Thereafter, we optimize isolated dislocation structures within periodic cells containing a few thousand atoms. We predict that on the basal plane, the screw and edge dislocations separate into partial dislocations with widths of ∼12 and ∼24 Å, respectively. Screw dislocations on the prismatic and pyramidal planes preferentially cross-slip and dissociate on the basal plane although a local minimum exists for a dissociated prismatic screw dislocation with widths of ≥∼5 Å. By contrast, the edge dislocations on prismatic and pyramidal planes are predicted to remain undissociated. Such cross-slip behavior of screw dislocations is not reproduced by EAM simulations. We propose that the propensity for screw dislocations to remain on or cross-slip to Mg's basal plane, along with the compact nature of edge dislocations on non-basal planes, is likely to be responsible for its limited ductility.

AB - Metal plasticity is controlled by nucleation and motion of dislocations. Key metrics determining the ease of these two events are stacking fault energies (SFEs) and dislocation structures. Here we study screw and edge dislocation structures on the basal, prismatic and pyramidal planes in hexagonal-close- packed magnesium (Mg) using orbital-free density functional theory (OFDFT) in order to gain insight into plastic deformation mechanisms in Mg. The accuracy of the method is first benchmarked against the more accurate Kohn-Sham DFT (KSDFT) with emphasis on testing OFDFT's main approximations, i.e. the kinetic energy density functional and the bulk-derived local pseudopotential by comparing predicted equilibrium bulk energies, elastic constants and various SFEs. Then we compare generalized SFEs for the basal, prismatic and pyramidal slip systems calculated by OFDFT versus two mainstream counterparts, KSDFT and the classical potential embedded atom method (EAM). The latter produces spurious minima along the generalized SFE surface on the prismatic plane whereas OFDFT agrees with qualitative experimental observations. Thereafter, we optimize isolated dislocation structures within periodic cells containing a few thousand atoms. We predict that on the basal plane, the screw and edge dislocations separate into partial dislocations with widths of ∼12 and ∼24 Å, respectively. Screw dislocations on the prismatic and pyramidal planes preferentially cross-slip and dissociate on the basal plane although a local minimum exists for a dissociated prismatic screw dislocation with widths of ≥∼5 Å. By contrast, the edge dislocations on prismatic and pyramidal planes are predicted to remain undissociated. Such cross-slip behavior of screw dislocations is not reproduced by EAM simulations. We propose that the propensity for screw dislocations to remain on or cross-slip to Mg's basal plane, along with the compact nature of edge dislocations on non-basal planes, is likely to be responsible for its limited ductility.

UR - http://www.scopus.com/inward/record.url?scp=84255183037&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84255183037&partnerID=8YFLogxK

U2 - https://doi.org/10.1088/0965-0393/20/1/015006

DO - https://doi.org/10.1088/0965-0393/20/1/015006

M3 - Article

VL - 20

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 1

M1 - 015006

ER -