Dislocation core properties of β-tin

A first-principles study

M. A. Bhatia, M. Azarnoush, I. Adlakha, G. Lu, Kiran Solanki

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls-Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an approximate treatment of the dislocation core, was employed to calculate various core properties, including the core energetics, widths, and Peierls stresses for different dislocation structures. The role of core energetics and properties on dislocation character and subsequent slip behavior in β-Sn was investigated. For instance, this work shows that a widely spread dislocation core on the {110} plane as compared to dislocations on the {100} and {101} planes. Physically, the narrowing or widening of the core will significantly affect the mobility of dislocations as the Peierls stress is exponentially related to the dislocation core width in β-Sn. In general, the Peierls stress for the screw dislocation was found to be orders of magnitude higher than the edge dislocation, i.e., the more the edge component of a mixed dislocation, the greater the dislocation mobility (lower the Peierls stress). The largest Peierls stress observed was 365 MPa for the dislocation on the {101} plane. Furthermore, from the density plot, we see a double peak for the 0° (screw) and 30° dislocations which suggests the dissociation of dislocations along these planes. Thus, for the {101} 〈101〉 slip system, we observed dislocation dissociation into three partials with metastable states. Overall, this work provides qualitative insights that aid in understanding the plastic deformation in β-Sn.

Original languageEnglish (US)
Article number025014
JournalModelling and Simulation in Materials Science and Engineering
Volume25
Issue number2
DOIs
StatePublished - Mar 1 2017

Fingerprint

Tin
First-principles
Dislocation
tin
Edge dislocations
Screw dislocations
Elasticity
Plastic deformation
Slip
slip
dissociation
Screw Dislocation
screw dislocations
edge dislocations
Metastable States
screws
Plastic Deformation
metastable state
plastic deformation

Keywords

  • density functional theory
  • dislocation
  • Peierls stress
  • stacking fault energies
  • tin

ASJC Scopus subject areas

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

Cite this

Dislocation core properties of β-tin : A first-principles study. / Bhatia, M. A.; Azarnoush, M.; Adlakha, I.; Lu, G.; Solanki, Kiran.

In: Modelling and Simulation in Materials Science and Engineering, Vol. 25, No. 2, 025014, 01.03.2017.

Research output: Contribution to journalArticle

@article{83dc5bb95d46494785c0b5fc50f0a83d,
title = "Dislocation core properties of β-tin: A first-principles study",
abstract = "Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls-Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an approximate treatment of the dislocation core, was employed to calculate various core properties, including the core energetics, widths, and Peierls stresses for different dislocation structures. The role of core energetics and properties on dislocation character and subsequent slip behavior in β-Sn was investigated. For instance, this work shows that a widely spread dislocation core on the {110} plane as compared to dislocations on the {100} and {101} planes. Physically, the narrowing or widening of the core will significantly affect the mobility of dislocations as the Peierls stress is exponentially related to the dislocation core width in β-Sn. In general, the Peierls stress for the screw dislocation was found to be orders of magnitude higher than the edge dislocation, i.e., the more the edge component of a mixed dislocation, the greater the dislocation mobility (lower the Peierls stress). The largest Peierls stress observed was 365 MPa for the dislocation on the {101} plane. Furthermore, from the density plot, we see a double peak for the 0° (screw) and 30° dislocations which suggests the dissociation of dislocations along these planes. Thus, for the {101} 〈101〉 slip system, we observed dislocation dissociation into three partials with metastable states. Overall, this work provides qualitative insights that aid in understanding the plastic deformation in β-Sn.",
keywords = "density functional theory, dislocation, Peierls stress, stacking fault energies, tin",
author = "Bhatia, {M. A.} and M. Azarnoush and I. Adlakha and G. Lu and Kiran Solanki",
year = "2017",
month = "3",
day = "1",
doi = "10.1088/1361-651X/aa57d0",
language = "English (US)",
volume = "25",
journal = "Modelling and Simulation in Materials Science and Engineering",
issn = "0965-0393",
publisher = "IOP Publishing Ltd.",
number = "2",

}

TY - JOUR

T1 - Dislocation core properties of β-tin

T2 - A first-principles study

AU - Bhatia, M. A.

AU - Azarnoush, M.

AU - Adlakha, I.

AU - Lu, G.

AU - Solanki, Kiran

PY - 2017/3/1

Y1 - 2017/3/1

N2 - Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls-Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an approximate treatment of the dislocation core, was employed to calculate various core properties, including the core energetics, widths, and Peierls stresses for different dislocation structures. The role of core energetics and properties on dislocation character and subsequent slip behavior in β-Sn was investigated. For instance, this work shows that a widely spread dislocation core on the {110} plane as compared to dislocations on the {100} and {101} planes. Physically, the narrowing or widening of the core will significantly affect the mobility of dislocations as the Peierls stress is exponentially related to the dislocation core width in β-Sn. In general, the Peierls stress for the screw dislocation was found to be orders of magnitude higher than the edge dislocation, i.e., the more the edge component of a mixed dislocation, the greater the dislocation mobility (lower the Peierls stress). The largest Peierls stress observed was 365 MPa for the dislocation on the {101} plane. Furthermore, from the density plot, we see a double peak for the 0° (screw) and 30° dislocations which suggests the dissociation of dislocations along these planes. Thus, for the {101} 〈101〉 slip system, we observed dislocation dissociation into three partials with metastable states. Overall, this work provides qualitative insights that aid in understanding the plastic deformation in β-Sn.

AB - Dislocation core properties of tin (β-Sn) were investigated using the semi-discrete variational Peierls-Nabarro (SVPN) model. The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a dislocation with an approximate treatment of the dislocation core, was employed to calculate various core properties, including the core energetics, widths, and Peierls stresses for different dislocation structures. The role of core energetics and properties on dislocation character and subsequent slip behavior in β-Sn was investigated. For instance, this work shows that a widely spread dislocation core on the {110} plane as compared to dislocations on the {100} and {101} planes. Physically, the narrowing or widening of the core will significantly affect the mobility of dislocations as the Peierls stress is exponentially related to the dislocation core width in β-Sn. In general, the Peierls stress for the screw dislocation was found to be orders of magnitude higher than the edge dislocation, i.e., the more the edge component of a mixed dislocation, the greater the dislocation mobility (lower the Peierls stress). The largest Peierls stress observed was 365 MPa for the dislocation on the {101} plane. Furthermore, from the density plot, we see a double peak for the 0° (screw) and 30° dislocations which suggests the dissociation of dislocations along these planes. Thus, for the {101} 〈101〉 slip system, we observed dislocation dissociation into three partials with metastable states. Overall, this work provides qualitative insights that aid in understanding the plastic deformation in β-Sn.

KW - density functional theory

KW - dislocation

KW - Peierls stress

KW - stacking fault energies

KW - tin

UR - http://www.scopus.com/inward/record.url?scp=85012894742&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85012894742&partnerID=8YFLogxK

U2 - 10.1088/1361-651X/aa57d0

DO - 10.1088/1361-651X/aa57d0

M3 - Article

VL - 25

JO - Modelling and Simulation in Materials Science and Engineering

JF - Modelling and Simulation in Materials Science and Engineering

SN - 0965-0393

IS - 2

M1 - 025014

ER -