Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe

M. A. Tschopp, Kiran Solanki, Fei Gao, Xin Sun

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.

Original languageEnglish (US)
Title of host publicationTMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting
PublisherWiley Blackwell
Pages729-736
Number of pages8
ISBN (Electronic)9781118663547
ISBN (Print)9781118605813
DOIs
StatePublished - Jan 1 2013

Fingerprint

Point defects
Grain boundaries
Impurities
Crystal atomic structure
Atoms
Vacancies
Iron
Metals

Keywords

  • Grain boundary
  • Iron
  • Point defect
  • Segregation

ASJC Scopus subject areas

  • Engineering(all)
  • Materials Science(all)

Cite this

Tschopp, M. A., Solanki, K., Gao, F., & Sun, X. (2013). Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe. In TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting (pp. 729-736). Wiley Blackwell. https://doi.org/10.1002/9781118663547.ch90

Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe. / Tschopp, M. A.; Solanki, Kiran; Gao, Fei; Sun, Xin.

TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting. Wiley Blackwell, 2013. p. 729-736.

Research output: Chapter in Book/Report/Conference proceedingChapter

Tschopp, MA, Solanki, K, Gao, F & Sun, X 2013, Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe. in TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting. Wiley Blackwell, pp. 729-736. https://doi.org/10.1002/9781118663547.ch90
Tschopp MA, Solanki K, Gao F, Sun X. Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe. In TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting. Wiley Blackwell. 2013. p. 729-736 https://doi.org/10.1002/9781118663547.ch90
Tschopp, M. A. ; Solanki, Kiran ; Gao, Fei ; Sun, Xin. / Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe. TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting. Wiley Blackwell, 2013. pp. 729-736
@inbook{ead18b59e75e4b15bddcd554834fedb3,
title = "Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe",
abstract = "Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.",
keywords = "Grain boundary, Iron, Point defect, Segregation",
author = "Tschopp, {M. A.} and Kiran Solanki and Fei Gao and Xin Sun",
year = "2013",
month = "1",
day = "1",
doi = "10.1002/9781118663547.ch90",
language = "English (US)",
isbn = "9781118605813",
pages = "729--736",
booktitle = "TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting",
publisher = "Wiley Blackwell",

}

TY - CHAP

T1 - Energetics and length scales of point defect and element segregation to grain boundaries in a-Fe

AU - Tschopp, M. A.

AU - Solanki, Kiran

AU - Gao, Fei

AU - Sun, Xin

PY - 2013/1/1

Y1 - 2013/1/1

N2 - Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.

AB - Quantifying how point defects and impurities interact with grain boundaries is important for understanding segregation of solute and impurity atoms in metals. The research objective herein is to understand the energetics of the interaction between point defects/impurities and grain boundaries in BCC Fe and quantify the associated uncertainties. Molecular statics simulations were used to sample a wide array of grain boundary sites and structures. The present results provide detailed information about the interaction energies of vacancies, self-interstitial atoms, and impurities with grain boundaries in iron. Our simulation results show a strong correlation between grain boundary character, local atomic structure, and the energetics of point defects/elements. Such studies provide insight into the process of grain boundary segregation and the structure of grain boundaries, which can lead to a better understanding of grain boundary properties and phenomena.

KW - Grain boundary

KW - Iron

KW - Point defect

KW - Segregation

UR - http://www.scopus.com/inward/record.url?scp=85018883919&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85018883919&partnerID=8YFLogxK

U2 - 10.1002/9781118663547.ch90

DO - 10.1002/9781118663547.ch90

M3 - Chapter

AN - SCOPUS:85018883919

SN - 9781118605813

SP - 729

EP - 736

BT - TMS 2013 142nd Annual Meeting and Exhibition, Annual Meeting

PB - Wiley Blackwell

ER -