Polycrystalline iron under compression

Plasticity and phase transitions

Nina Gunkelmann, Eduardo M. Bringa, Keon Wook Kang, Graeme J. Ackland, Carlos J. Ruestes, Herbert M. Urbassek

Research output: Contribution to journalArticle

50 Citations (Scopus)

Abstract

Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single crystals, defective single crystals, or polycrystals. However, experiments in polycrystals do show clear evidence for plasticity. Here we study homogeneous uniaxial compression of polycrystalline Fe using several interatomic potentials: three embedded-atom-model potentials and one modified embedded-atom-model potential. We analyze grain-boundary rotation and dislocation activity, and find that the amount of dislocation activity as a function of strain depends greatly on the potential used. This variation can be explained in terms of the dislocation properties, calculated in this work for each of these potentials.

Original languageEnglish
Article number144111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume86
Issue number14
DOIs
Publication statusPublished - 2012 Oct 16

Fingerprint

Polycrystals
plastic properties
Plasticity
Iron
Phase transitions
Single crystals
iron
Atoms
Diamond
Dislocations (crystals)
polycrystals
Diamonds
Grain boundaries
Experiments
single crystals
anvils
atoms
grain boundaries
diamonds
shock

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Gunkelmann, Nina ; Bringa, Eduardo M. ; Kang, Keon Wook ; Ackland, Graeme J. ; Ruestes, Carlos J. ; Urbassek, Herbert M. / Polycrystalline iron under compression : Plasticity and phase transitions. In: Physical Review B - Condensed Matter and Materials Physics. 2012 ; Vol. 86, No. 14.
@article{0a8a6194bbdf4223a92de2457f9144df,
title = "Polycrystalline iron under compression: Plasticity and phase transitions",
abstract = "Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single crystals, defective single crystals, or polycrystals. However, experiments in polycrystals do show clear evidence for plasticity. Here we study homogeneous uniaxial compression of polycrystalline Fe using several interatomic potentials: three embedded-atom-model potentials and one modified embedded-atom-model potential. We analyze grain-boundary rotation and dislocation activity, and find that the amount of dislocation activity as a function of strain depends greatly on the potential used. This variation can be explained in terms of the dislocation properties, calculated in this work for each of these potentials.",
author = "Nina Gunkelmann and Bringa, {Eduardo M.} and Kang, {Keon Wook} and Ackland, {Graeme J.} and Ruestes, {Carlos J.} and Urbassek, {Herbert M.}",
year = "2012",
month = "10",
day = "16",
doi = "10.1103/PhysRevB.86.144111",
language = "English",
volume = "86",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "14",

}

Polycrystalline iron under compression : Plasticity and phase transitions. / Gunkelmann, Nina; Bringa, Eduardo M.; Kang, Keon Wook; Ackland, Graeme J.; Ruestes, Carlos J.; Urbassek, Herbert M.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 86, No. 14, 144111, 16.10.2012.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Polycrystalline iron under compression

T2 - Plasticity and phase transitions

AU - Gunkelmann, Nina

AU - Bringa, Eduardo M.

AU - Kang, Keon Wook

AU - Ackland, Graeme J.

AU - Ruestes, Carlos J.

AU - Urbassek, Herbert M.

PY - 2012/10/16

Y1 - 2012/10/16

N2 - Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single crystals, defective single crystals, or polycrystals. However, experiments in polycrystals do show clear evidence for plasticity. Here we study homogeneous uniaxial compression of polycrystalline Fe using several interatomic potentials: three embedded-atom-model potentials and one modified embedded-atom-model potential. We analyze grain-boundary rotation and dislocation activity, and find that the amount of dislocation activity as a function of strain depends greatly on the potential used. This variation can be explained in terms of the dislocation properties, calculated in this work for each of these potentials.

AB - Iron undergoes a bcc to close-packed structural phase transition under pressure, at around 13 GPa, as shown by diamond anvil and shock experiments. Atomistic simulations have been able to provide insights into the transition, but without any plasticity occurring before the phase change, in single crystals, defective single crystals, or polycrystals. However, experiments in polycrystals do show clear evidence for plasticity. Here we study homogeneous uniaxial compression of polycrystalline Fe using several interatomic potentials: three embedded-atom-model potentials and one modified embedded-atom-model potential. We analyze grain-boundary rotation and dislocation activity, and find that the amount of dislocation activity as a function of strain depends greatly on the potential used. This variation can be explained in terms of the dislocation properties, calculated in this work for each of these potentials.

UR - http://www.scopus.com/inward/record.url?scp=84867785903&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84867785903&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.86.144111

DO - 10.1103/PhysRevB.86.144111

M3 - Article

VL - 86

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 14

M1 - 144111

ER -