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

Journal Article · 27 November 2020 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-020-00452-x · OSTI ID:1724442

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

; McDowell, David L.

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.

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Sponsoring Organization:: USDOE

OSTI ID:: 1724442

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Vol. 6 Journal Issue: 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

References (45)

Dislocation substructure in 316L stainless steel under thermal fatigue up to 650 K Robertson, C.; Fivel, M. C.; Fissolo, A. Materials Science and Engineering: A, Vol. 315, Issue 1-2 https://doi.org/10.1016/S0921-5093(01)01201-1	journal	September 2001
Supersonic Dislocations and Dislocations in Dispersive Media Eshelby, J. D. Proceedings of the Physical Society. Section B, Vol. 69, Issue 10 https://doi.org/10.1088/0370-1301/69/10/307	journal	October 1956
Microstructurally based cross-slip mechanisms and their effects on dislocation microstructure evolution in fcc crystals Hussein, Ahmed M.; Rao, Satish I.; Uchic, Michael D. Acta Materialia, Vol. 85 https://doi.org/10.1016/j.actamat.2014.10.067	journal	February 2015
Edge dislocation mobilities in bcc Fe obtained by molecular dynamics Queyreau, S.; Marian, J.; Gilbert, M. R. Physical Review B, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevB.84.064106	journal	August 2011
Effects of lattice distortion and chemical short-range order on the mechanisms of deformation in medium entropy alloy CoCrNi Jian, Wu-Rong; Xie, Zhuocheng; Xu, Shuozhi Acta Materialia, Vol. 199 https://doi.org/10.1016/j.actamat.2020.08.044	journal	October 2020
Equilibrium shape of dislocation shear loops in anisotropic α-Fe Aubry, S.; Fitzgerald, S. P.; Dudarev, S. L. Modelling and Simulation in Materials Science and Engineering, Vol. 19, Issue 6 https://doi.org/10.1088/0965-0393/19/6/065006	journal	August 2011
Evidence of Large Magnetostructural Effects in Austenitic Stainless Steels Vitos, L.; Korzhavyi, P. A.; Johansson, B. Physical Review Letters, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevLett.96.117210	journal	March 2006
Fundamentals of Dislocation Dynamics Simulations Sills, Ryan B.; Kuykendall, William P.; Aghaei, Amin Multiscale Materials Modeling for Nanomechanics https://doi.org/10.1007/978-3-319-33480-6_2	book	January 2016
Average-atom interatomic potential for random alloys Varvenne, Céline; Luque, Aitor; Nöhring, Wolfram G. Physical Review B, Vol. 93, Issue 10 https://doi.org/10.1103/PhysRevB.93.104201	journal	March 2016
Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys Olmsted, David L.; HectorJr, Louis G.; Curtin, W. A. Modelling and Simulation in Materials Science and Engineering, Vol. 13, Issue 3 https://doi.org/10.1088/0965-0393/13/3/007	journal	March 2005
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 Déprés, C.; Robertson *, C. F.; Fivel, M. C. Philosophical Magazine, Vol. 84, Issue 22 https://doi.org/10.1080/14786430410001690051	journal	August 2004
Power-Law Creep from Discrete Dislocation Dynamics Keralavarma, Shyam M.; Cagin, T.; Arsenlis, A. Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.265504	journal	December 2012
Dislocation motion in BCC metals by molecular dynamics Chang, Jinpeng; Cai, Wei; Bulatov, Vasily V. Materials Science and Engineering: A, Vol. 309-310 https://doi.org/10.1016/S0921-5093(00)01673-7	journal	July 2001
Stacking Fault Energy Based Alloy Screening for Hydrogen Compatibility Gibbs, P. J.; Hough, P. D.; Thürmer, K. JOM, Vol. 72, Issue 5 https://doi.org/10.1007/s11837-020-04106-7	journal	March 2020
Theory of strengthening in fcc high entropy alloys Varvenne, Céline; Luque, Aitor; Curtin, William A. Acta Materialia, Vol. 118 https://doi.org/10.1016/j.actamat.2016.07.040	journal	October 2016
Mobility laws in dislocation dynamics simulations Cai, Wei; Bulatov, Vasily V. Materials Science and Engineering: A, Vol. 387-389 https://doi.org/10.1016/j.msea.2003.12.085	journal	December 2004
Dislocation glide in model Ni ( Al ) solid solutions by molecular dynamics Rodary, E.; Rodney, D.; Proville, L. Physical Review B, Vol. 70, Issue 5 https://doi.org/10.1103/PhysRevB.70.054111	journal	August 2004
Concurrent atomistic-continuum modeling of crystalline materials Chen, Youping; Shabanov, Sergei; McDowell, David L. Journal of Applied Physics, Vol. 126, Issue 10 https://doi.org/10.1063/1.5099653	journal	September 2019
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Glide mobility of the 1/2[1 1 0](0 0 1) edge dislocation in UO2 from molecular dynamics simulation Lunev, A. V.; Kuksin, A. Yu.; Starikov, S. V. International Journal of Plasticity, Vol. 89 https://doi.org/10.1016/j.ijplas.2016.11.004	journal	February 2017
Additively manufactured hierarchical stainless steels with high strength and ductility Wang, Y. Morris; Voisin, Thomas; McKeown, Joseph T. Nature Materials, Vol. 17, Issue 1 https://doi.org/10.1038/nmat5021	journal	October 2017
Velocity of mixed dislocations in body centered cubic iron studied by classical molecular dynamics calculations Kumagai, Tomohisa; Takahashi, Akiyuki; Takahashi, Kazuki Computational Materials Science, Vol. 180 https://doi.org/10.1016/j.commatsci.2020.109721	journal	July 2020
Robust atomistic calculation of dislocation line tension Szajewski, B. A.; Pavia, F.; Curtin, W. A. Modelling and Simulation in Materials Science and Engineering, Vol. 23, Issue 8 https://doi.org/10.1088/0965-0393/23/8/085008	journal	October 2015
Dislocation drag at the nanoscale Weinberger, Christopher R. Acta Materialia, Vol. 58, Issue 19 https://doi.org/10.1016/j.actamat.2010.08.017	journal	November 2010
Mobility of dislocations in aluminum: The role of non-Schmid stress state Dang, Khanh; Bamney, Darshan; Capolungo, Laurent Acta Materialia, Vol. 185 https://doi.org/10.1016/j.actamat.2019.12.021	journal	February 2020
Atomistically informed dislocation dynamics in fcc crystals Martínez, E.; Marian, J.; Arsenlis, A. Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 3 https://doi.org/10.1016/j.jmps.2007.06.014	journal	March 2008
Mechanical behavior of selective laser melted 316L stainless steel Suryawanshi, Jyoti; Prashanth, K. G.; Ramamurty, U. Materials Science and Engineering: A, Vol. 696 https://doi.org/10.1016/j.msea.2017.04.058	journal	June 2017
Computer Simulations of Dislocations Bulatov, Vasily; Cai, Wei Oxford University Press https://doi.org/10.1093/oso/9780198526148.001.0001	book	November 2006
A model for the dynamics of loop drag by a gliding dislocation Rong, Z.; Osetsky †, Y. N.; Bacon *, D. J. Philosophical Magazine, Vol. 85, Issue 14 https://doi.org/10.1080/14786430500036371	journal	May 2005
Mobility law of dislocations with several character angles and temperatures in FCC aluminum Cho, Jaehyun; Molinari, Jean-François; Anciaux, Guillaume International Journal of Plasticity, Vol. 90 https://doi.org/10.1016/j.ijplas.2016.12.004	journal	March 2017
Mesoscopic scale simulation of dislocation dynamics in fcc metals: Principles and applications Verdier, M.; Fivel, M.; Groma, I. Modelling and Simulation in Materials Science and Engineering, Vol. 6, Issue 6 https://doi.org/10.1088/0965-0393/6/6/007	journal	November 1998
Two modes of screw dislocation glide in fcc single-phase concentrated alloys Osetsky, Yuri N.; Pharr, George M.; Morris, James R. Acta Materialia, Vol. 164 https://doi.org/10.1016/j.actamat.2018.11.020	journal	February 2019
A multiscale model of plasticity Zbib, Hussein M.; Diaz de la Rubia, Tomas International Journal of Plasticity, Vol. 18, Issue 9 https://doi.org/10.1016/S0749-6419(01)00044-4	journal	September 2002
Line-length-dependent dislocation mobilities in an FCC stainless steel alloy Sills, Ryan B.; Foster, Michael E.; Zhou, Xiaowang W. International Journal of Plasticity, Vol. 135 https://doi.org/10.1016/j.ijplas.2020.102791	journal	December 2020
Quantitative prediction of solute strengthening in aluminium alloys Leyson, Gerard Paul M.; Curtin, William A.; Hector, Louis G. Nature Materials, Vol. 9, Issue 9 https://doi.org/10.1038/nmat2813	journal	August 2010
Intragranular cellular segregation network structure strengthening 316L stainless steel prepared by selective laser melting Zhong, Yuan; Liu, Leifeng; Wikman, Stefan Journal of Nuclear Materials, Vol. 470 https://doi.org/10.1016/j.jnucmat.2015.12.034	journal	March 2016
Mobility of dislocations in Aluminum: Faceting and asymmetry during nanoscale dislocation shear loop expansion Dang, Khanh; Bamney, Darshan; Bootsita, Kanis Acta Materialia, Vol. 168 https://doi.org/10.1016/j.actamat.2019.02.034	journal	April 2019
Dislocation motion in tungsten: Atomistic input to discrete dislocation simulations Srivastava, K.; Gröger, R.; Weygand, D. International Journal of Plasticity, Vol. 47 https://doi.org/10.1016/j.ijplas.2013.01.014	journal	August 2013
Moving dislocations in disordered alloys: Connecting continuum and discrete models with atomistic simulations Marian, J.; Caro, A. Physical Review B, Vol. 74, Issue 2 https://doi.org/10.1103/PhysRevB.74.024113	journal	July 2006
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 Zhou, Xiaowang W.; Foster, Michael E.; Sills, Ryan B. Journal of Computational Chemistry, Vol. 39, Issue 29 https://doi.org/10.1002/jcc.25573	journal	October 2018
A Statistical Theory of Solid Solution Hardening Labusch, R. physica status solidi (b), Vol. 41, Issue 2 https://doi.org/10.1002/pssb.19700410221	journal	January 1970
Dynamic behaviour of mixed dislocations in FCC metals under multi-oriented loading with molecular dynamics simulations Burbery, N.; Das, R.; Ferguson, W. G. Computational Materials Science, Vol. 137 https://doi.org/10.1016/j.commatsci.2017.05.023	journal	September 2017
Microscale residual stresses in additively manufactured stainless steel Chen, Wen; Voisin, Thomas; Zhang, Yin Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12265-8	journal	September 2019
Modeling of thermally activated dislocation glide and plastic flow through local obstacles Hiratani, M.; Zbib, H. M.; Khaleel, M. A. International Journal of Plasticity, Vol. 19, Issue 9 https://doi.org/10.1016/S0749-6419(02)00016-5	journal	September 2003
Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels Lu, Song; Hu, Qing-Miao; Johansson, Börje Acta Materialia, Vol. 59, Issue 14 https://doi.org/10.1016/j.actamat.2011.05.049	journal	August 2011

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