Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement

Yong Jie Hu, Yi Wang, William Y. Wang, Kristopher A. Darling, Laszlo J. Kecskes, Zi Kui Liu

Research output: Contribution to journalArticle

Abstract

Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.

Original languageEnglish (US)
Article number109271
JournalComputational Materials Science
Volume171
DOIs
StatePublished - Jan 2020

Fingerprint

embrittlement
Grain Boundary
Embrittlement
Segregation
Tilt
solutes
Grain boundaries
grain boundaries
Cohesion
cohesion
Energy
Crystal atomic structure
First-principles Calculation
Phase Transformation
Electronic Structure
Density Functional
Chemical elements
Electronic structure
Transition metals
Density functional theory

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

Hu, Yong Jie ; Wang, Yi ; Wang, William Y. ; Darling, Kristopher A. ; Kecskes, Laszlo J. ; Liu, Zi Kui. / Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe : Grain boundary segregation, stability, and embrittlement. In: Computational Materials Science. 2020 ; Vol. 171.
@article{d919fd09fb1d43e29956ae29c05aad6c,
title = "Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement",
abstract = "Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.",
author = "Hu, {Yong Jie} and Yi Wang and Wang, {William Y.} and Darling, {Kristopher A.} and Kecskes, {Laszlo J.} and Liu, {Zi Kui}",
year = "2020",
month = "1",
doi = "10.1016/j.commatsci.2019.109271",
language = "English (US)",
volume = "171",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

}

Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe : Grain boundary segregation, stability, and embrittlement. / Hu, Yong Jie; Wang, Yi; Wang, William Y.; Darling, Kristopher A.; Kecskes, Laszlo J.; Liu, Zi Kui.

In: Computational Materials Science, Vol. 171, 109271, 01.2020.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe

T2 - Grain boundary segregation, stability, and embrittlement

AU - Hu, Yong Jie

AU - Wang, Yi

AU - Wang, William Y.

AU - Darling, Kristopher A.

AU - Kecskes, Laszlo J.

AU - Liu, Zi Kui

PY - 2020/1

Y1 - 2020/1

N2 - Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.

AB - Solute segregation can profoundly affect the thermodynamic stability and cohesive properties of the grain boundaries (GBs) in Fe-based alloys. In the present work, first-principles calculations based on density functional theory (DFT) are performed to understand the atomistic mechanisms of the solute-GB interactions under the dilute limit condition. The segregation effects of six transition metal elements (Cr, Ni, Cu, Zr, Ta, and W) on the Σ3 111[11-0] tilt boundary in BCC Fe are systematically studied by examining GB energy, solute segregation energy, and GB cohesion. The solute segregation energy is verified to be composed of a combination of the strain and electronic contributions rather than either of them alone, even for the solute elements with large atomic volume. The potential effects of the FCC/BCC polymorphic phase transformations on the solute segregation behaviors are also discussed. The dynamic change in atomic and electronic structures with straining are investigated to provide physical insights into the effects of solute segregation on the properties of the GB cohesion.

UR - http://www.scopus.com/inward/record.url?scp=85073365074&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85073365074&partnerID=8YFLogxK

U2 - 10.1016/j.commatsci.2019.109271

DO - 10.1016/j.commatsci.2019.109271

M3 - Article

AN - SCOPUS:85073365074

VL - 171

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 109271

ER -