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

Chu, Kevin; Foster, Michael E.; Sills, Ryan B.; Zhou, Xiaowang; Zhu, Ting; McDowell, David L.

doi:10.1038/s41524-020-00452-x

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:

; Foster, Michael E.; Sills, Ryan B.; Zhou, Xiaowang;

; McDowell, David L.

Publication Date:: 2020-11-27

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.  doi:10.1038/s41524-020-00452-x.

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                    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

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                    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.

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@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}

}

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

Abstract

Citation Formats

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Low-strain fatigue in AISI 316L steel surface grains: a three-dimensional discrete dislocation dynamics modelling of the early cycles I. Dislocation microstructures and mechanical behaviour journal, August 2004

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

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A multiscale model of plasticity journal, September 2002

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Dislocation substructure in 316L stainless steel under thermal fatigue up to 650 K
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journal, October 1956

Microstructurally based cross-slip mechanisms and their effects on dislocation microstructure evolution in fcc crystals
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journal, November 1998

Two modes of screw dislocation glide in fcc single-phase concentrated alloys
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