Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite

Hadi Ghaffarian, Ali Karimi Taheri, Keon Wook Kang, Seunghwa Ryu

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively.

Original languageEnglish
Pages (from-to)23-26
Number of pages4
JournalScripta Materialia
Volume95
Issue number1
DOIs
Publication statusPublished - 2015 Jan 1

Fingerprint

cementite
Molecular dynamics
grain size
molecular dynamics
Computer simulation
grain boundaries
Grain boundary sliding
simulation
Temperature
plastic deformation
temperature
sliding
voids
Plastic deformation
Grain boundaries
slip

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys

Cite this

@article{088d697c46d645a88273c9f7defcdcb0,
title = "Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite",
abstract = "Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively.",
author = "Hadi Ghaffarian and Taheri, {Ali Karimi} and Kang, {Keon Wook} and Seunghwa Ryu",
year = "2015",
month = "1",
day = "1",
doi = "10.1016/j.scriptamat.2014.09.022",
language = "English",
volume = "95",
pages = "23--26",
journal = "Scripta Materialia",
issn = "1359-6462",
publisher = "Elsevier Limited",
number = "1",

}

Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite. / Ghaffarian, Hadi; Taheri, Ali Karimi; Kang, Keon Wook; Ryu, Seunghwa.

In: Scripta Materialia, Vol. 95, No. 1, 01.01.2015, p. 23-26.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular dynamics simulation study of the effect of temperature and grain size on the deformation behavior of polycrystalline cementite

AU - Ghaffarian, Hadi

AU - Taheri, Ali Karimi

AU - Kang, Keon Wook

AU - Ryu, Seunghwa

PY - 2015/1/1

Y1 - 2015/1/1

N2 - Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively.

AB - Molecular dynamics simulations combined with quantitative atomic displacement analyses were performed to study the deformation behaviors of polycrystalline cementite (Fe3C). At low temperature and large grain size, dislocation glide acts as the preferred deformation mechanism. Due to the limited number of slip systems at low temperature, polycrystalline cementite breaks by forming voids at grain boundaries upon tensile loading. When the temperature rises or the grain size reduces, grain boundary sliding becomes the primary mechanism and plastic deformation is accommodated effectively.

UR - http://www.scopus.com/inward/record.url?scp=84926420731&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84926420731&partnerID=8YFLogxK

U2 - 10.1016/j.scriptamat.2014.09.022

DO - 10.1016/j.scriptamat.2014.09.022

M3 - Article

VL - 95

SP - 23

EP - 26

JO - Scripta Materialia

JF - Scripta Materialia

SN - 1359-6462

IS - 1

ER -