Exploring the relation between transonic dislocation glide and stacking fault width in FCC metals

Jones, Kathryn R.; Dang, Khanh; Blaschke, Daniel N.; Fensin, Saryu J.; Hunter, Abigail

doi:10.1088/1361-651x/adb017

Title: Exploring the relation between transonic dislocation glide and stacking fault width in FCC metals

Journal Article · 14 February 2025 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/adb017 · OSTI ID:2520148

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Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic deformation scenarios. In this paper we systematically examine the mobility of edge and screw dislocations in several face centered cubic (FCC) metals (Al, Au, Pt, and Ni) in the extreme large-applied-stress regime using molecular dynamics simulations. Our results show that edge dislocations are more likely to move at transonic velocities due to their high mobility and lower limiting velocity than screw dislocations. Importantly, among the considered FCC metals, the dislocation core structure determines the dislocation’s ability to reach transonic velocities. This is likely due to the variation in stacking fault width due to relativistic effects near the limiting velocities.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)

Grant/Contract Number:: 89233218CNA000001

OSTI ID:: 2520148

Report Number(s):: LA-UR--24-29632

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 2 Vol. 33; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (49)

Moving Dislocations in a Shock Front Weertman, Johannes Shock Waves and High-Strain-Rate Phenomena in Metals https://doi.org/10.1007/978-1-4613-3219-0_29	book	January 1981
Dislocation Mechanics at High Strain Rates Weertman, J.; Vreeland, T.; Jassby, K. M. Metallurgical Effects at High Strain Rates https://doi.org/10.1007/978-1-4615-8696-8_17	book	January 1973
Dislocation mobility in lead and Pb-In alloy single crystals Parameswaran, V. R.; Weertman, J. Metallurgical Transactions, Vol. 2, Issue 4 https://doi.org/10.1007/BF02664257	journal	April 1971
Pressure Dependence of the Peierls Stress in Aluminum Dang, Khanh; Spearot, Douglas JOM, Vol. 70, Issue 7 https://doi.org/10.1007/s11837-018-2819-y	journal	March 2018
Dislocations in Metals and Metallic Alloys Mills, M. J.; Neeraj, T. Encyclopedia of Materials: Science and Technology https://doi.org/10.1016/B0-08-043152-6/00406-X	book	January 2001
Molecular dynamics simulation of fast dislocations in copper Tsuzuki, Hélio; Branicio, Paulo Sergio; Rino, José Pedro Acta Materialia, Vol. 57, Issue 6 https://doi.org/10.1016/j.actamat.2008.12.025	journal	April 2009
Kinetics of a fast moving twin boundary in nickel Daphalapurkar, N. P.; Wilkerson, J. W.; Wright, T. W. Acta Materialia, Vol. 68 https://doi.org/10.1016/j.actamat.2014.01.010	journal	April 2014
First-principles prediction of the stacking fault energy of gold at finite temperature Li, Xiaoqing; Schönecker, Stephan Acta Materialia, Vol. 135 https://doi.org/10.1016/j.actamat.2017.06.009	journal	August 2017
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
Mobility of twinning dislocations in copper up to supersonic speeds Duong, Ta; Dingreville, Rémi; Demkowicz, Michael J. Acta Materialia, Vol. 275 https://doi.org/10.1016/j.actamat.2024.120050	journal	August 2024
Generalized stacking fault energy in FCC metals with MEAM Wei, Xiu-Mei; Zhang, Jian-Min; Xu, Ke-Wei Applied Surface Science, Vol. 254, Issue 5 https://doi.org/10.1016/j.apsusc.2007.07.078	journal	December 2007
Limiting velocities and transonic dislocations in Mg Dang, Khanh; Blaschke, Daniel N.; Fensin, Saryu Computational Materials Science, Vol. 215 https://doi.org/10.1016/j.commatsci.2022.111786	journal	December 2022
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Relativistic effect inducing drag on fast-moving dislocation in discrete system Kim, Soon; Kim, Hokun; Kang, Keonwook International Journal of Plasticity, Vol. 126 https://doi.org/10.1016/j.ijplas.2019.11.008	journal	March 2020
Analysis for a screw dislocation accelerating through the shear-wave speed barrier Markenscoff, Xanthippi; Huang, Surong Journal of the Mechanics and Physics of Solids, Vol. 56, Issue 6 https://doi.org/10.1016/j.jmps.2008.01.005	journal	June 2008
Resonance with surface waves induces forbidden velocity bands in dislocation glide Duong, Ta; Demkowicz, Michael J. Journal of the Mechanics and Physics of Solids, Vol. 180 https://doi.org/10.1016/j.jmps.2023.105422	journal	November 2023
Unstable stacking fault energy and peierls stress for evaluating slip system competition in body-centered cubic metals Zhang, Xue-Chun; Cao, Shuo; Zhang, Lian-Ji Journal of Materials Research and Technology, Vol. 22 https://doi.org/10.1016/j.jmrt.2022.12.162	journal	January 2023
Velocity dependent dislocation drag from phonon wind and crystal geometry Blaschke, Daniel N. Journal of Physics and Chemistry of Solids, Vol. 124 https://doi.org/10.1016/j.jpcs.2018.08.032	journal	January 2019
Dislocation jumping over the sound barrier in tungsten Li, Qikai; Shi, San-Qiang Applied Physics Letters, Vol. 80, Issue 17 https://doi.org/10.1063/1.1473865	journal	April 2002
Fast Moving Edge Dislocations on the (111) Plane in Anisotropic Face-Centered-Cubic Crystals Weertman, J. Journal of Applied Physics, Vol. 33, Issue 5 https://doi.org/10.1063/1.1728801	journal	May 1962
On fitting a gold embedded atom method potential using the force matching method Grochola, Gregory; Russo, Salvy P.; Snook, Ian K. The Journal of Chemical Physics, Vol. 123, Issue 20 https://doi.org/10.1063/1.2124667	journal	November 2005
The core structure of dislocations and their relationship to the material γ-surface Hunter, A.; Zhang, R. F.; Beyerlein, I. J. Journal of Applied Physics, Vol. 115, Issue 13 https://doi.org/10.1063/1.4870462	journal	April 2014
Averaging of elastic constants for polycrystals Blaschke, Daniel N. Journal of Applied Physics, Vol. 122, Issue 14 https://doi.org/10.1063/1.4993443	journal	October 2017
Hoover NPT dynamics for systems varying in shape and size Melchionna, Simone; Ciccotti, Giovanni; Lee Holian, Brad Molecular Physics, Vol. 78, Issue 3 https://doi.org/10.1080/00268979300100371	journal	February 1993
The mechanics and physics of high-speed dislocations: a critical review Gurrutxaga–Lerma, Beñat; Verschueren, Jonas; Sutton, Adrian P. International Materials Reviews, Vol. 66, Issue 4 https://doi.org/10.1080/09506608.2020.1749781	journal	April 2020
Supersonic dislocation stability and nano-twin formation at high strain rate Vandersall *, J. A. Young; Wirth, B. D. Philosophical Magazine, Vol. 84, Issue 35 https://doi.org/10.1080/14786430412331324662	journal	December 2004
Clarifying the definition of ‘transonic’ screw dislocations Blaschke, Daniel N.; Chen, Jie; Fensin, Saryu Philosophical Magazine, Vol. 101, Issue 8 https://doi.org/10.1080/14786435.2021.1876269	journal	February 2021
Uniformly Moving Dislocations Eshelby, J. D. Proceedings of the Physical Society. Section A, Vol. 62, Issue 5 https://doi.org/10.1088/0370-1298/62/5/307	journal	May 1949
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
Dislocation motion in magnesium: a study by molecular statics and molecular dynamics Groh, S.; Marin, E. B.; Horstemeyer, M. F. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 7 https://doi.org/10.1088/0965-0393/17/7/075009	journal	August 2009
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
How to determine limiting velocities of dislocations in anisotropic crystals Blaschke, Daniel N. Journal of Physics: Condensed Matter, Vol. 33, Issue 50 https://doi.org/10.1088/1361-648x/ac2970	journal	October 2021
Dislocation kinematics: a molecular dynamics study in Cu Oren, E.; Yahel, E.; Makov, G. Modelling and Simulation in Materials Science and Engineering, Vol. 25, Issue 2 https://doi.org/10.1088/1361-651X/aa52a7	journal	December 2016
The Mechanism of Plastic Deformation of Crystals. Part I. Theoretical Taylor, G. I. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 145, Issue 855 https://doi.org/10.1098/rspa.1934.0106	journal	July 1934
Shock-driven nucleation and self-organization of dislocations in the dynamical Peierls model Pellegrini, Y. -P.; Josien, M. Physical Review B, Vol. 108, Issue 5 https://doi.org/10.1103/PhysRevB.108.054309	journal	August 2023
Comparing theoretical predictions of radiation-free velocities of edge dislocations to molecular dynamics simulations Blaschke, Daniel N.; Duong, Ta; Demkowicz, Michael J. Physical Review B, Vol. 108, Issue 22 https://doi.org/10.1103/PhysRevB.108.224102	journal	December 2023
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations Mishin, Y.; Farkas, D.; Mehl, M. J. Physical Review B, Vol. 59, Issue 5 https://doi.org/10.1103/PhysRevB.59.3393	journal	February 1999
Interatomic potentials for atomistic simulations of the Ti-Al system Zope, Rajendra R.; Mishin, Y. Physical Review B, Vol. 68, Issue 2 https://doi.org/10.1103/PhysRevB.68.024102	journal	July 2003
Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method Lee, Byeong-Joo; Shim, Jae-Hyeok; Baskes, M. I. Physical Review B, Vol. 68, Issue 14 https://doi.org/10.1103/PhysRevB.68.144112	journal	October 2003
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
Stress orientation and relativistic effects on the separation of moving screw dislocations Wang, Z. Q.; Beyerlein, I. J. Physical Review B, Vol. 77, Issue 18 https://doi.org/10.1103/PhysRevB.77.184112	journal	May 2008
Influence of the stacking fault energy surface on partial dislocations in fcc metals with a three-dimensional phase field dislocations dynamics model Hunter, A.; Beyerlein, I. J.; Germann, T. C. Physical Review B, Vol. 84, Issue 14 https://doi.org/10.1103/PhysRevB.84.144108	journal	October 2011
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni Zhang, Xi; Grabowski, Blazej; Körmann, Fritz Physical Review B, Vol. 98, Issue 22 https://doi.org/10.1103/PhysRevB.98.224106	journal	December 2018
Supersonic Screw Dislocations Gliding at the Shear Wave Speed Peng, Shenyou; Wei, Yujie; Jin, Zhaohui Physical Review Letters, Vol. 122, Issue 4 https://doi.org/10.1103/PhysRevLett.122.045501	journal	January 2019
Supersonic Dislocation Kinetics from an Augmented Peierls Model Rosakis, Phoebus Physical Review Letters, Vol. 86, Issue 1 https://doi.org/10.1103/PhysRevLett.86.95	journal	January 2001
Dislocations Faster than the Speed of Sound Gumbsch, P.; Gao, H. Science, Vol. 283, Issue 5404 https://doi.org/10.1126/science.283.5404.965	journal	February 1999
Transonic dislocation propagation in diamond Katagiri, Kento; Pikuz, Tatiana; Fang, Lichao Science, Vol. 382, Issue 6666 https://doi.org/10.1126/science.adh5563	journal	October 2023
Uniformly moving non-singular dislocations with elliptical core shape in anisotropic media Pellegrini, Yves-Patrick Journal of Micromechanics and Molecular Physics, Vol. 03, Issue 03n04 https://doi.org/10.1142/S2424913018400040	journal	September 2018
Frontiers in the Simulation of Dislocations Bertin, Nicolas; Sills, Ryan B.; Cai, Wei Annual Review of Materials Research, Vol. 50, Issue 1 https://doi.org/10.1146/annurev-matsci-091819-015500	journal	July 2020

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