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Title: Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Abstract

Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.

Authors:
ORCiD logo; ; ; ; ORCiD logo;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1724442
Resource Type:
Published Article
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Name: npj Computational Materials Journal Volume: 6 Journal Issue: 1; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Chu, Kevin, Foster, Michael E., Sills, Ryan B., Zhou, Xiaowang, Zhu, Ting, and McDowell, David L.. Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics. United Kingdom: N. p., 2020. Web. https://doi.org/10.1038/s41524-020-00452-x.
Chu, Kevin, Foster, Michael E., Sills, Ryan B., Zhou, Xiaowang, Zhu, Ting, & McDowell, David L.. Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics. United Kingdom. https://doi.org/10.1038/s41524-020-00452-x
Chu, Kevin, Foster, Michael E., Sills, Ryan B., Zhou, Xiaowang, Zhu, Ting, and McDowell, David L.. Fri . "Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics". United Kingdom. https://doi.org/10.1038/s41524-020-00452-x.
@article{osti_1724442,
title = {Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics},
author = {Chu, Kevin and Foster, Michael E. and Sills, Ryan B. and Zhou, Xiaowang and Zhu, Ting and McDowell, David L.},
abstractNote = {Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.},
doi = {10.1038/s41524-020-00452-x},
journal = {npj Computational Materials},
number = 1,
volume = 6,
place = {United Kingdom},
year = {2020},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
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https://doi.org/10.1038/s41524-020-00452-x

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Works referenced in this record:

Dislocation substructure in 316L stainless steel under thermal fatigue up to 650 K
journal, September 2001


Supersonic Dislocations and Dislocations in Dispersive Media
journal, October 1956


Microstructurally based cross-slip mechanisms and their effects on dislocation microstructure evolution in fcc crystals
journal, February 2015


Edge dislocation mobilities in bcc Fe obtained by molecular dynamics
journal, August 2011


Average-atom interatomic potential for random alloys
journal, March 2016


Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys
journal, March 2005

  • Olmsted, David L.; HectorJr, Louis G.; Curtin, W. A.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 3
  • DOI: 10.1088/0965-0393/13/3/007

Power-Law Creep from Discrete Dislocation Dynamics
journal, December 2012


Dislocation motion in BCC metals by molecular dynamics
journal, July 2001


Stacking Fault Energy Based Alloy Screening for Hydrogen Compatibility
journal, March 2020


Theory of strengthening in fcc high entropy alloys
journal, October 2016


Mobility laws in dislocation dynamics simulations
journal, December 2004


Dislocation glide in model Ni ( Al ) solid solutions by molecular dynamics
journal, August 2004


Concurrent atomistic-continuum modeling of crystalline materials
journal, September 2019

  • Chen, Youping; Shabanov, Sergei; McDowell, David L.
  • Journal of Applied Physics, Vol. 126, Issue 10
  • DOI: 10.1063/1.5099653

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Glide mobility of the 1/2[1 1 0](0 0 1) edge dislocation in UO2 from molecular dynamics simulation
journal, February 2017


Additively manufactured hierarchical stainless steels with high strength and ductility
journal, October 2017

  • Wang, Y. Morris; Voisin, Thomas; McKeown, Joseph T.
  • Nature Materials, Vol. 17, Issue 1
  • DOI: 10.1038/nmat5021

Velocity of mixed dislocations in body centered cubic iron studied by classical molecular dynamics calculations
journal, July 2020


Dislocation drag at the nanoscale
journal, November 2010


Mobility of dislocations in aluminum: The role of non-Schmid stress state
journal, February 2020


Atomistically informed dislocation dynamics in fcc crystals
journal, March 2008

  • Martínez, E.; Marian, J.; Arsenlis, A.
  • Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 3
  • DOI: 10.1016/j.jmps.2007.06.014

Mechanical behavior of selective laser melted 316L stainless steel
journal, June 2017

  • Suryawanshi, Jyoti; Prashanth, K. G.; Ramamurty, U.
  • Materials Science and Engineering: A, Vol. 696
  • DOI: 10.1016/j.msea.2017.04.058

A model for the dynamics of loop drag by a gliding dislocation
journal, May 2005


Mobility law of dislocations with several character angles and temperatures in FCC aluminum
journal, March 2017


Mesoscopic scale simulation of dislocation dynamics in fcc metals: Principles and applications
journal, November 1998

  • Verdier, M.; Fivel, M.; Groma, I.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 6, Issue 6
  • DOI: 10.1088/0965-0393/6/6/007

Two modes of screw dislocation glide in fcc single-phase concentrated alloys
journal, February 2019


A multiscale model of plasticity
journal, September 2002


Quantitative prediction of solute strengthening in aluminium alloys
journal, August 2010

  • Leyson, Gerard Paul M.; Curtin, William A.; Hector, Louis G.
  • Nature Materials, Vol. 9, Issue 9
  • DOI: 10.1038/nmat2813

Intragranular cellular segregation network structure strengthening 316L stainless steel prepared by selective laser melting
journal, March 2016


Mobility of dislocations in Aluminum: Faceting and asymmetry during nanoscale dislocation shear loop expansion
journal, April 2019


Dislocation motion in tungsten: Atomistic input to discrete dislocation simulations
journal, August 2013


An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems
journal, October 2018

  • Zhou, Xiaowang W.; Foster, Michael E.; Sills, Ryan B.
  • Journal of Computational Chemistry, Vol. 39, Issue 29
  • DOI: 10.1002/jcc.25573

A Statistical Theory of Solid Solution Hardening
journal, January 1970


Dynamic behaviour of mixed dislocations in FCC metals under multi-oriented loading with molecular dynamics simulations
journal, September 2017


Modeling of thermally activated dislocation glide and plastic flow through local obstacles
journal, September 2003


Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels
journal, August 2011