Insights into the soft brittle-to-ductile transition from discrete dislocation dynamics

Brumblay, Hunter K.; Thompson, Gregory B.; Weinberger, Christopher R.

doi:10.1016/j.commatsci.2024.113503

Insights into the soft brittle-to-ductile transition from discrete dislocation dynamics

Journal Article · Fri Nov 08 23:00:00 EST 2024 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2024.113503· OSTI ID:2519729

Brumblay, Hunter K. ^[1]; Thompson, Gregory B. ^[2]; Weinberger, Christopher R. ^[3]

Colorado State University, Fort Collins, CO (United States); Colorado State University
University of Alabama, Tuscaloosa, AL (United States)
Colorado State University, Fort Collins, CO (United States)

The Brittle-to-ductile transition (BDT) in body centered cubic metals exhibits a soft transition wherein the fracture toughness gradually rises to before the onset of ductility. The resultant brittle-to-ductile transition temperature can be described with an Arrhenius relationship whose activation energy is related to plasticity in the material. To provide further insight into the nature of the BDTT, in this work we utilized a discrete dislo- cation dynamics model with a crack to simulate the BDT and how it depends on the thermally activated nature of plasticity. The interrelationship between the BDT activation energy and the dislocation mobility parameters were determined via the calculation of first order sensitivity coefficients. This analysis allows us to demonstrate that the activation energy for the BDT is directly related to the activation energy for plasticity through an effective stress that defines this relationship. This effective stress physically is the average stress on the dislocations that move out of the crack. Lastly, we are able to show that this effective stress is dictated by the low temperature fracture toughness or cleave energy of the material and the source position, the latter of which can be affected by processing. Collectively, these results provide new insight into what controls the thermal activation of the BDT and what are the important parameters to control it.

View Accepted Manuscript (DOE)

Research Organization:: Colorado State University, Fort Collins, CO (United States); University of Alabama, Tuscaloosa, AL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0022061

OSTI ID:: 2519729

Alternate ID(s):: OSTI ID: 2476732

Journal Information:: Computational Materials Science, Journal Name: Computational Materials Science Vol. 247; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (80)

Thermally activated motion of screw dislocations in B.C.C. metals Vítek, V. physica status solidi (b), Vol. 18, Issue 2 https://doi.org/10.1002/pssb.19660180221	journal	January 1966
A review of techniques for parameter sensitivity analysis of environmental models Hamby, D. M. Environmental Monitoring and Assessment, Vol. 32, Issue 2 https://doi.org/10.1007/BF00547132	journal	September 1994
Plastic deformation of tungsten single crystals at low temperatures Argon, A. S.; Maloof, S. R. Acta Metallurgica, Vol. 14, Issue 11 https://doi.org/10.1016/0001-6160(66)90165-9	journal	November 1966
Temperature- and strain-rate dependence of the flow stress of ultrapure niobium single crystals in cyclic deformation Ackermann, F.; Mughrabi, H.; Seeger, A. Acta Metallurgica, Vol. 31, Issue 9 https://doi.org/10.1016/0001-6160(83)90006-8	journal	September 1983
Analysis of a brittle-ductile transition under dynamic shear loading Needleman, A.; Tvergaard, V. International Journal of Solids and Structures, Vol. 32, Issue 17-18 https://doi.org/10.1016/0020-7683(94)00283-3	journal	September 1995
Dislocation-crack interaction Ohr, S. M. Journal of Physics and Chemistry of Solids, Vol. 48, Issue 11 https://doi.org/10.1016/0022-3697(87)90116-8	journal	January 1987
Recrystallization, grain growth and the ductile-brittle transition in tungsten sheet Farrell, K.; Schaffhauser, A. C.; Stiegler, J. O. Journal of the Less Common Metals, Vol. 13, Issue 2 https://doi.org/10.1016/0022-5088(67)90177-4	journal	August 1967
Yielding and fracture in tungsten and tungsten-rhenium alloys Raffo, P. L. Journal of the Less Common Metals, Vol. 17, Issue 2 https://doi.org/10.1016/0022-5088(69)90047-2	journal	February 1969
Alloy softening in group via metals alloyed with rhenium Stephens, J. R.; Witzke, W. R. Journal of the Less Common Metals, Vol. 23, Issue 4 https://doi.org/10.1016/0022-5088(71)90043-9	journal	April 1971
Structure of magnetic domains surrounding metallic glass shear bands Lakshmanan, V.; Li, J. C. M. Materials Science and Engineering, Vol. 98 https://doi.org/10.1016/0025-5416(88)90212-1	journal	February 1988
The brittle-ductile transition in silicon: The influence of pre-existing dislocation arrangements Warren, P. D. Scripta Metallurgica, Vol. 23, Issue 5 https://doi.org/10.1016/0036-9748(89)90504-8	journal	May 1989
Fracture studies of tungsten single crystals Riedle, J.; Gumbsch, P.; Fischmeister, H. F. Materials Letters, Vol. 20, Issue 5-6 https://doi.org/10.1016/0167-577X(94)90036-1	journal	August 1994
Dislocation dynamics and brittle-to-ductile transitions Roberts, S. G.; Ellis, M.; Hirsch, P. B. Materials Science and Engineering: A, Vol. 164, Issue 1-2 https://doi.org/10.1016/0921-5093(93)90650-4	journal	May 1993
Dislocation activity and brittle-ductile transitions in single crystals Roberts, S. G.; Booth, A. S.; Hirsch, P. B. Materials Science and Engineering: A, Vol. 176, Issue 1-2 https://doi.org/10.1016/0921-5093(94)90962-8	journal	March 1994
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
Discrete dislocation dynamics simulations of plasticity at small scales Zhou, Caizhi; Biner, S. Bulent; LeSar, Richard Acta Materialia, Vol. 58, Issue 5 https://doi.org/10.1016/j.actamat.2009.11.001	journal	March 2010
Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments Li, Hong; Wurster, Stefan; Motz, Christian Acta Materialia, Vol. 60, Issue 2 https://doi.org/10.1016/j.actamat.2011.10.031	journal	January 2012
Polycrystal deformation in a discrete dislocation dynamics framework Quek, Siu Sin; Wu, Zhaoxuan; Zhang, Yong Wei Acta Materialia, Vol. 75 https://doi.org/10.1016/j.actamat.2014.04.063	journal	August 2014
Failure of metals I: Brittle and ductile fracture Pineau, A.; Benzerga, A. A.; Pardoen, T. Acta Materialia, Vol. 107 https://doi.org/10.1016/j.actamat.2015.12.034	journal	April 2016
A phenomenological dislocation mobility law for bcc metals Po, Giacomo; Cui, Yinan; Rivera, David Acta Materialia, Vol. 119 https://doi.org/10.1016/j.actamat.2016.08.016	journal	October 2016
Solute-induced solid-solution softening and hardening in bcc tungsten Hu, Yong-Jie; Fellinger, Michael R.; Butler, Brady G. Acta Materialia, Vol. 141 https://doi.org/10.1016/j.actamat.2017.09.019	journal	December 2017
Determination of twinning path from broken symmetry: A revisit to deformation twinning in bcc metals Gao, Yipeng; Zhang, Yongfeng; Wang, Yunzhi Acta Materialia, Vol. 196 https://doi.org/10.1016/j.actamat.2020.06.031	journal	September 2020
Cross-kinks control screw dislocation strength in equiatomic bcc refractory alloys Zhou, Xinran; He, Sicong; Marian, Jaime Acta Materialia, Vol. 211 https://doi.org/10.1016/j.actamat.2021.116875	journal	June 2021
Mobility of screw dislocation in BCC tungsten at high temperature in presence of carbon Hachet, Guillaume; Caillard, Daniel; Ventelon, Lisa Acta Materialia, Vol. 222 https://doi.org/10.1016/j.actamat.2021.117440	journal	January 2022
A concurrent atomistic-crystal plasticity multiscale model for crack propagation in crystalline metallic materials Chakraborty, Subhendu; Ghosh, Somnath Computer Methods in Applied Mechanics and Engineering, Vol. 379 https://doi.org/10.1016/j.cma.2021.113748	journal	June 2021
Atomistic modeling for mechanism of crack cleavage extension on nano-scale Gao, Ying-jun; Deng, Qian-qian; Huang, Li-lin Computational Materials Science, Vol. 130 https://doi.org/10.1016/j.commatsci.2017.01.003	journal	April 2017
Computing critical energy release rates for fracture in atomistic simulations Xu, G. Q.; Demkowicz, M. J. Computational Materials Science, Vol. 181 https://doi.org/10.1016/j.commatsci.2020.109738	journal	August 2020
Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity Katiyar, T.; Van der Giessen, E. Computational Materials Science, Vol. 187 https://doi.org/10.1016/j.commatsci.2020.110129	journal	February 2021
Atomistic-to-meso multi-scale data-driven graph surrogate modeling of dislocation glide Barros de Moraes, Eduardo A.; Suzuki, Jorge L.; Zayernouri, Mohsen Computational Materials Science, Vol. 197 https://doi.org/10.1016/j.commatsci.2021.110569	journal	September 2021
A combined kinetic Monte Carlo and phase field approach to model thermally activated dislocation motion Peng, Xiaoyao; Mathew, Nithin; Beyerlein, Irene J. Computational Materials Science, Vol. 230 https://doi.org/10.1016/j.commatsci.2023.112490	journal	October 2023
The structure of deformation twins in BCC transition metals during nucleation and growth Faisal, Anik H. M.; Weinberger, Christopher R. Computational Materials Science, Vol. 233 https://doi.org/10.1016/j.commatsci.2023.112749	journal	January 2024
A review of impact properties of tungsten materials Nogami, Shuhei; Watanabe, Shotaro; Reiser, Jens Fusion Engineering and Design, Vol. 135 https://doi.org/10.1016/j.fusengdes.2018.08.001	journal	October 2018
Quantitative comparison between experimental measurements and CP-FEM predictions of plastic deformation in a tantalum oligocrystal Lim, Hojun; Carroll, Jay D.; Battaile, Corbett C. International Journal of Mechanical Sciences, Vol. 92 https://doi.org/10.1016/j.ijmecsci.2014.12.010	journal	March 2015
Dislocation based plasticity in the case of nanoindentation Zhao, Kai; Mayer, A. E.; He, Jianying International Journal of Mechanical Sciences, Vol. 148 https://doi.org/10.1016/j.ijmecsci.2018.08.038	journal	November 2018
Constraint effect on the brittle-to-ductile transition of single-crystal iron induced by dislocation mobility Li, Yang; Ren, Xiaobo; He, Jianying International Journal of Mechanical Sciences, Vol. 149 https://doi.org/10.1016/j.ijmecsci.2018.09.047	journal	December 2018
Fracture simulation model for API X80 Charpy test in Ductile-Brittle transition temperatures Kim, Ji-Su; Kim, Yun-Jae; Lee, Myeong-Woo International Journal of Mechanical Sciences, Vol. 182 https://doi.org/10.1016/j.ijmecsci.2020.105771	journal	September 2020
Thermally-activated non-Schmid glide of screw dislocations in W using atomistically-informed kinetic Monte Carlo simulations Stukowski, Alexander; Cereceda, David; Swinburne, Thomas D. International Journal of Plasticity, Vol. 65 https://doi.org/10.1016/j.ijplas.2014.08.015	journal	February 2015
A link between microstructure evolution and macroscopic response in elasto-plasticity: Formulation and numerical approximation of the higher-dimensional continuum dislocation dynamics theory Sandfeld, Stefan; Thawinan, Ekkachai; Wieners, Christian International Journal of Plasticity, Vol. 72 https://doi.org/10.1016/j.ijplas.2015.05.001	journal	September 2015
Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations Cereceda, David; Diehl, Martin; Roters, Franz International Journal of Plasticity, Vol. 78 https://doi.org/10.1016/j.ijplas.2015.09.002	journal	March 2016
Modeling the temperature and high strain rate sensitivity in BCC iron: Atomistically informed multiscale dislocation dynamics simulations El Ters, Pascale; Shehadeh, Mutasem A. International Journal of Plasticity, Vol. 112 https://doi.org/10.1016/j.ijplas.2018.09.002	journal	January 2019
Simulation on crack propagation vs. crack-tip dislocation emission by XFEM-based DDD scheme Liang, Shuang; Zhu, Yaxin; Huang, Minsheng International Journal of Plasticity, Vol. 114 https://doi.org/10.1016/j.ijplas.2018.10.010	journal	March 2019
An efficient 2D discrete dislocation Dynamics-XFEM coupling framework and its application to polycrystal plasticity Huang, Minsheng; Huang, Song; Liang, Shuang International Journal of Plasticity, Vol. 127 https://doi.org/10.1016/j.ijplas.2019.102647	journal	April 2020
Quantifying the dynamics of dislocation kinks in iron and tungsten through atomistic simulations Ji, Rigelesaiyin; Phan, Thanh; Chen, Hao International Journal of Plasticity, Vol. 128 https://doi.org/10.1016/j.ijplas.2020.102675	journal	May 2020
A coupled crystal-plasticity and phase-field model for understanding fracture behaviors of single crystal tungsten Li, Zj; Wang, T.; Chu, Dy International Journal of Plasticity, Vol. 157 https://doi.org/10.1016/j.ijplas.2022.103375	journal	October 2022
Deformation, dislocation evolution and the non-Schmid effect in body-centered-cubic single- and polycrystal tantalum Lee, Seunghyeon; Cho, Hansohl; Bronkhorst, Curt A. International Journal of Plasticity, Vol. 163 https://doi.org/10.1016/j.ijplas.2023.103529	journal	April 2023
Nucleation of extended defects in BCC transition metals Faisal, Anik H. M.; Weinberger, Christopher R. International Journal of Plasticity, Vol. 170 https://doi.org/10.1016/j.ijplas.2023.103742	journal	November 2023
Ductilisation of tungsten (W): On the shift of the brittle-to-ductile transition (BDT) to lower temperatures through cold rolling Reiser, Jens; Hoffmann, Jan; Jäntsch, Ute International Journal of Refractory Metals and Hard Materials, Vol. 54 https://doi.org/10.1016/j.ijrmhm.2015.09.001	journal	January 2016
Methods for improving ductility of tungsten - A review Ren, Chai; Fang, Z. Zak; Koopman, Mark International Journal of Refractory Metals and Hard Materials, Vol. 75 https://doi.org/10.1016/j.ijrmhm.2018.04.012	journal	September 2018
A physically based model of temperature and strain rate dependent yield in BCC metals: Implementation into crystal plasticity Lim, Hojun; Battaile, Corbett C.; Carroll, Jay D. Journal of the Mechanics and Physics of Solids, Vol. 74 https://doi.org/10.1016/j.jmps.2014.10.003	journal	January 2015
The inverse hall–petch relation in nanocrystalline metals: A discrete dislocation dynamics analysis Quek, Siu Sin; Chooi, Zheng Hoe; Wu, Zhaoxuan Journal of the Mechanics and Physics of Solids, Vol. 88 https://doi.org/10.1016/j.jmps.2015.12.012	journal	March 2016
Phase field dislocation dynamics (PFDD) modeling of non-Schmid behavior in BCC metals informed by atomistic simulations Kim, Hyojung; Mathew, Nithin; Luscher, Darby J. Journal of the Mechanics and Physics of Solids, Vol. 152 https://doi.org/10.1016/j.jmps.2021.104460	journal	July 2021
Small-scale analysis of brittle-to-ductile transition behavior in pure tungsten Oh, Yeonju; Ko, Won-Seok; Kwak, Nojun Journal of Materials Science & Technology, Vol. 105 https://doi.org/10.1016/j.jmst.2021.07.024	journal	April 2022
Discrete twinning dynamics and size-dependent dislocation-to twin transition in body-centred cubic tungsten Wang, Jiangwei; Faisal, Anik H. M.; Li, Xiyao Journal of Materials Science & Technology, Vol. 106 https://doi.org/10.1016/j.jmst.2021.08.010	journal	April 2022
Brittle fracture and the brittle-to-ductile transition of tungsten Gumbsch, Peter Journal of Nuclear Materials, Vol. 323, Issue 2-3 https://doi.org/10.1016/j.jnucmat.2003.08.009	journal	December 2003
Fracture toughness investigations of tungsten alloys and SPD tungsten alloys Faleschini, M.; Kreuzer, H.; Kiener, D. Journal of Nuclear Materials, Vol. 367-370 https://doi.org/10.1016/j.jnucmat.2007.03.079	journal	August 2007
Loading rate dependence of the fracture toughness of polycrystalline tungsten Rupp, Daniel; Weygand, Sabine M. Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.12.118	journal	October 2011
The brittle-ductile transition of tungsten single crystals at the micro-scale Ast, J.; Schwiedrzik, J. J.; Wehrs, J. Materials & Design, Vol. 152 https://doi.org/10.1016/j.matdes.2018.04.009	journal	August 2018
Deformation twinning in body-centered cubic metals and alloys Li, Xiyao; Zhang, Ze; Wang, Jiangwei Progress in Materials Science, Vol. 139 https://doi.org/10.1016/j.pmatsci.2023.101160	journal	October 2023
Nanoscale ductile fracture and associated atomistic mechanisms in a body-centered cubic refractory metal Lu, Yan; Chen, Yongchao; Zeng, Yongpan Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-41090-3	journal	September 2023
Elucidating the dual role of grain boundaries as dislocation sources and obstacles and its impact on toughness and brittle-to-ductile transition Reiser, Jens; Hartmaier, Alexander Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-59405-5	journal	February 2020
Cleavages along {110} in bcc iron emit dislocations from the curved crack fronts Suzudo, Tomoaki; Ebihara, Ken-ichi; Tsuru, Tomohito Scientific Reports, Vol. 12, Issue 1 https://doi.org/10.1038/s41598-022-24357-5	journal	November 2022
Crack tip blunting by dislocation pair creation and separation Weertman, J. Philosophical Magazine A, Vol. 43, Issue 5 https://doi.org/10.1080/01418618108236146	journal	May 1981
The brittle-ductile transition in silicon Hirsch, P. B.; Roberts, S. G. Philosophical Magazine A, Vol. 64, Issue 1 https://doi.org/10.1080/01418619108206126	journal	July 1991
Strain-rate dependence of the brittle-to-ductile transition temperature in tungsten Giannattasio, A.; Roberts, S. G. Philosophical Magazine, Vol. 87, Issue 17 https://doi.org/10.1080/14786430701253197	journal	June 2007
Introducing dislocation climb by bulk diffusion in discrete dislocation dynamics Mordehai, Dan; Clouet, Emmanuel; Fivel, Marc Philosophical Magazine, Vol. 88, Issue 6 https://doi.org/10.1080/14786430801992850	journal	February 2008
Dislocation dynamic modelling of the brittle–ductile transition in tungsten Tarleton, E.; Roberts, S. G. Philosophical Magazine, Vol. 89, Issue 31 https://doi.org/10.1080/14786430902992619	journal	October 2009
Brittle–ductile transitions in polycrystalline tungsten Giannattasio, A.; Yao, Z.; Tarleton, E. Philosophical Magazine, Vol. 90, Issue 30 https://doi.org/10.1080/14786435.2010.502145	journal	July 2010
Influence of impurities on the fracture behaviour of tungsten Gludovatz, B.; Wurster, S.; Weingärtner, T. Philosophical Magazine, Vol. 91, Issue 22 https://doi.org/10.1080/14786435.2011.558861	journal	August 2011
Design sensitivity analysis: Overview and review Tortorelli, D. A.; Michaleris, P. Inverse Problems in Engineering, Vol. 1, Issue 1 https://doi.org/10.1080/174159794088027573	journal	October 1994
Screw dislocation mobility in BCC metals: the role of the compact core on double-kink nucleation Gordon, P. A.; Neeraj, T.; Li, Y. Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 8 https://doi.org/10.1088/0965-0393/18/8/085008	journal	November 2010
Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory Weinberger, Christopher R.; Tucker, Garritt J.; Foiles, Stephen M. Physical Review B, Vol. 87, Issue 5 https://doi.org/10.1103/PhysRevB.87.054114	journal	February 2013
Effect of Rhenium on the Dislocation Core Structure in Tungsten Romaner, Lorenz; Ambrosch-Draxl, Claudia; Pippan, Reinhard Physical Review Letters, Vol. 104, Issue 19 https://doi.org/10.1103/PhysRevLett.104.195503	journal	May 2010
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
Cleavage Anisotropy in Tungsten Single Crystals Riedle, Joachim; Gumbsch, Peter; Fischmeister, Hellmut F. Physical Review Letters, Vol. 76, Issue 19 https://doi.org/10.1103/PhysRevLett.76.3594	journal	May 1996
Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding Cleri, Fabrizio; Yip, Sidney; Wolf, Dieter Physical Review Letters, Vol. 79, Issue 7 https://doi.org/10.1103/PhysRevLett.79.1309	journal	August 1997
On the Stress Distribution at the Base of a Stationary Crack Williams, M. L. Journal of Applied Mechanics, Vol. 24, Issue 1 https://doi.org/10.1115/1.4011454	journal	March 1957
Controlling Factors for the Brittle-to-Ductile Transition in Tungsten Single Crystals Gumbsch, P. Science, Vol. 282, Issue 5392 https://doi.org/10.1126/science.282.5392.1293	journal	November 1998
Ductile vs brittle behavior of crystals Rice, J. R.; Thomson, R. https://doi.org/10.2172/4403224	report	May 1973
Intergranular Fracture in BCC Metals Kimura, H. Transactions of the Japan Institute of Metals, Vol. 29, Issue 7 https://doi.org/10.2320/matertrans1960.29.521	journal	January 1988
Comparison of Flow-Stress Measurements on High-Purity Tungsten Single Crystals with the Kink-Pair Theory Brunner, Dieter Materials Transactions, JIM, Vol. 41, Issue 1 https://doi.org/10.2320/matertrans1989.41.152	journal	January 2000

Similar Records

Effect of prestraining on the brittle-to-ductile transition of NiAl single crystals

Book · Tue Dec 30 23:00:00 EST 1997 · OSTI ID:571800

Simulation of the brittle-ductile transition in silicon single crystals using dislocation mechanics

Journal Article · Mon Mar 31 23:00:00 EST 1997 · Acta Materialia · OSTI ID:474190

The brittle-to-ductile transition; 1: A cooperative dislocation generation instability

Journal Article · Mon Nov 14 23:00:00 EST 1994 · Scripta Metallurgica et Materialia; (United States) · OSTI ID:6918401

Related Subjects

36 MATERIALS SCIENCE
Brittle-to-ductile transition
Dislocations
Fracture toughness
Stress intensity factor

Insights into the soft brittle-to-ductile transition from discrete dislocation dynamics

Citation Formats

References (80)

Similar Records

Related Subjects