Modeling the temperature and high strain rate sensitivity in BCC iron: Atomistically informed multiscale dislocation dynamics simulations

Abstract Multiscale discrete dislocation plasticity (MDDP) simulations are carried out to investigate the mechanical response and microstructure evolution of single crystal BCC iron subjected to high strain rate compression over a wide range of temperature. The simulations are conducted at temperatures ranging between 300 K and 900 K and strain rate ranging between 102 to107 s−1. Atomistically informed generalized mobility law was incorporated in MDDP to account for the effects of temperature and strain rate on dislocation mobility, lattice friction and elastic constants. MDDP based constitutive equations interrelating temperature and strain rate with the flow stress at high strain rate shock-less and shock conditions are proposed. The simulation results of the temperature and strain rate dependent yield strength and Hugoniot elastic limit are in good agreement with reported experimental results. Detailed investigations of the dislocation microstructure evolution show the formation of extended screw dislocation lines at temperatures below 340 K due to the large value of the lattice friction of the pure screw segments. Moreover, small sessile loops of radius in the order of few nanometers are formed. The formation of these sessile loops is facilitated by the easiness of multiple cross slip on available slip planes.

[1]  Jianheng Zhao,et al.  Strain rate and hydrostatic pressure effects on strength of iron , 2017 .

[2]  H. Zbib,et al.  On the homogeneous nucleation and propagation of dislocations under shock compression , 2016 .

[3]  D. Dini,et al.  The mechanisms governing the activation of dislocation sources in aluminum at different strain rates , 2015 .

[4]  David J. Benson,et al.  Constitutive description of dynamic deformation: physically-based mechanisms , 2002 .

[5]  H. Zbib,et al.  Simulation of shock-induced plasticity including homogeneous and heterogeneous dislocation nucleations , 2006 .

[6]  David L. McDowell,et al.  Simulation of shock wave propagation in single crystal and polycrystalline aluminum , 2014 .

[7]  Robert E. Rudd,et al.  High strain-rate plastic flow in Al and Fe , 2011 .

[8]  H. Conrad,et al.  The effect of temperature and strain rate on the flow stress of iron , 1962 .

[9]  E. Zaretsky.  Shock response of iron between 143 and 1275 K , 2009 .

[10]  M. Shehadeh.  Multiscale dislocation dynamics simulations of shock-induced plasticity in small volumes , 2012 .

[11]  H. Zbib,et al.  Modelling the dynamic deformation and patterning in fcc single crystals at high strain rates: dislocation dynamics plasticity analysis , 2005 .

[12]  M. Shehadeh,et al.  On the ultra-high-strain rate shock deformation in copper single crystals: multiscale dislocation dynamics simulations , 2014 .

[13]  Mark R. Gilbert,et al.  Edge dislocation mobilities in bcc Fe obtained by molecular dynamics , 2011 .

[14]  I. Beyerlein,et al.  A strain-rate and temperature dependent constitutive model for BCC metals incorporating non-Schmid effects: Application to tantalum–tungsten alloys , 2014 .

[15]  Hussein M. Zbib,et al.  A multiscale model of plasticity , 2002 .

[16]  I. Beyerlein,et al.  An atomistically-informed dislocation dynamics model for the plastic anisotropy and tension–compression asymmetry of BCC metals , 2011 .

[17]  Mark R. Gilbert,et al.  Stress and temperature dependence of screw dislocation mobility in α -Fe by molecular dynamics , 2011 .

[18]  G. Kanel,et al.  Deformation resistance and fracture of iron over a wide strain rate range , 2014 .

[19]  E. Behymer,et al.  Invariance of the dissipative action at ultrahigh strain rates above the strong shock threshold. , 2011, Physical review letters.

[20]  Ronald W. Armstrong,et al.  Dislocation mechanics of copper and iron in high rate deformation tests , 2009 .

[21]  H. Zbib,et al.  Forces on high velocity dislocations , 1998 .

[22]  E. Zaretsky.  Impact response of cobalt over the 300–1400 K temperature range , 2010 .

[23]  D. McDowell,et al.  Constitutive equations for modeling non-Schmid effects in single crystal bcc-Fe at low and ambient temperatures , 2014 .

[24]  G. Weston.  Flow stress of shock-hardened Remco iron over strain rates from 0.001 to 9000 s−1 , 1992 .

[25]  C. Thaulow,et al.  Low temperature in-situ micro-compression testing of iron pillars , 2016 .

[26]  V. Bulatov,et al.  Singular orientations and faceted motion of dislocations in body-centered cubic crystals , 2012, Proceedings of the National Academy of Sciences.

[27]  P. Gumbsch,et al.  Atomistic aspects of screw dislocation behavior in α-iron and the derivation of microscopic yield criterion , 2013 .

[28]  David F. Bahr,et al.  Crystal orientation effect on dislocation nucleation and multiplication in FCC single crystal under uniaxial loading , 2014 .

[29]  E. Zaretsky,et al.  Plastic flow in shock-loaded silver at strain rates from 104 s-1 to 107 s-1 and temperatures from 296 K to 1233 K , 2011 .

[30]  E. Zaretsky,et al.  Yield stress, polymorphic transformation, and spall fracture of shock-loaded iron in various structural states and at various temperatures , 2015 .

[31]  D. Steinberg,et al.  A constitutive model for metals applicable at high-strain rate , 1980 .

[32]  D. Eakins,et al.  Attenuation of the dynamic yield point of shocked aluminum using elastodynamic simulations of dislocation dynamics. , 2015, Physical review letters.

[33]  Ghiath Monnet,et al.  Structure and mobility of the 12 {112} edge dislocation in BCC iron studied by molecular dynamics , 2009 .

[34]  Liangchi Zhang,et al.  Constitutive modelling of plasticity of fcc metals under extremely high strain rates , 2012 .

[35]  J. Klepaczko,et al.  On rate sensitivity of f.c.c. metals, instantaneous rate sensitivity and rate sensitivity of strain hardening , 1986 .

[36]  Akhtar S. Khan,et al.  Behaviors of three BCC metal over a wide range of strain rates and temperatures: experiments and modeling , 1999 .

[37]  J. Marian,et al.  Temperature and high strain rate dependence of tensile deformation behavior in single-crystal iron from dislocation dynamics simulations , 2013, 1311.6173.

[38]  J. Weertman,et al.  Dislocation mobility in potassium and iron single crystals , 1975 .

[39]  J. Gilman,et al.  Stress dependences of dislocation velocities , 1969 .

[40]  Multiscale Discrete Dislocation Dynamics Plasticity , 2005, cond-mat/0509531.

[41]  Ting Zhu,et al.  Crystal plasticity model for BCC iron atomistically informed by kinetics of correlated kinkpair nucleation on screw dislocation , 2014 .

[42]  R. Cohen,et al.  First-principles thermoelasticity of bcc iron under pressure , 2006, cond-mat/0612308.

[43]  D. Loison,et al.  Influence of elevated temperature on the wave propagation and spallation in laser shock-loaded iron , 2012 .

[44]  Siegfried S. Hecker,et al.  Effects of Strain State and Strain Rate on Deformation-Induced Transformation in 304 Stainless Steel: Part I. Magnetic Measurements and Mechanical Behavior , 1982 .

[45]  E. Zaretsky,et al.  Tantalum and vanadium response to shock-wave loading at normal and elevated temperatures. Non-monotonous decay of the elastic wave in vanadium , 2014 .

[46]  B. Sadigh,et al.  Free energy generalization of the Peierls potential in iron. , 2013, Physical review letters.

[47]  J. Klepaczko.  A practical stress-strain-strain rate-temperature constitutive relation of the power form , 1987 .

[48]  Ronald W. Armstrong,et al.  High strain rate properties of metals and alloys , 2008 .

[49]  Hans Cosrad.  Effect of temperature on yield and flow stress of B.C.C. metals , 1960 .

[50]  David L. McDowell,et al.  Parameterization of a rate-dependent model of shock-induced plasticity for copper, nickel, and aluminum , 2012 .

[51]  G. Leibfried.  Über den Einfluß thermisch angeregter Schallwellen auf die plastische Deformation , 1950 .

[52]  R. Rohde.  Dynamic yield behavior of shock-loaded iron from 76 to 573°k☆ , 1969 .

[53]  George Z. Voyiadjis,et al.  A coupled temperature and strain rate dependent yield function for dynamic deformations of bcc metals , 2006 .

[54]  Laurent Capolungo,et al.  On the strength of dislocation interactions and their effect on latent hardening in pure Magnesium , 2014 .

[55]  C. M. Sellars,et al.  Temperature and flow stress during the hot extrusion of steel , 1974 .

[56]  K. Ho,et al.  Core energy and Peierls stress of a screw dislocation in bcc molybdenum: A periodic-cell tight-binding study , 2004 .

[57]  N. Brown,et al.  Temperature dependence of the yield points in iron , 1962 .

[58]  D. McDowell,et al.  A dislocation-based constitutive model for viscoplastic deformation of fcc metals at very high strain rates , 2011 .

[59]  G. Kanel,et al.  Shock-wave compression and tension of solids at elevated temperatures: superheated crystal states, pre-melting, and anomalous growth of the yield strength , 2004 .

[60]  Jens Lothe John Price Hirth,et al.  Theory of Dislocations , 1968 .

[61]  J. M. Perlado,et al.  Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations , 2015, 1506.02224.

[62]  G. Ravichandran,et al.  The mechanical response of pure iron at high strain rates under dominant shear , 2006 .

[63]  J. Christian,et al.  The mechanical properties of pure iron tested in compression over the temperature range 2 to 293 °K , 1967, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

[64]  Hussein M. Zbib,et al.  Multiscale dislocation dynamics simulations of shock compression in copper single crystal , 2005 .

[65]  S. R. Bodner,et al.  Phenomenological Modeling of Hardening and Thermal Recovery in Metals , 1988 .

[66]  E. Zaretsky,et al.  Response of copper to shock-wave loading at temperatures up to the melting point , 2013 .

[67]  Ghodrat Karami,et al.  MULTISCALE DISLOCATION DYNAMICS PLASTICITY , 2003 .

[68]  D. Caillard.  On the stress discrepancy at low-temperatures in pure iron , 2014 .

[69]  Fiseha Tesfaye,et al.  Densities of Molten and Solid Alloys of (Fe, Cu, Ni, Co)-S at Elevated Temperatures - Literature Review and Analysis , 2010 .

[70]  B. Devincre,et al.  Low temperature deformation in iron studied with dislocation dynamics simulations , 2010 .

[71]  Zejian Xu,et al.  Comparison of physically based constitutive models characterizing armor steel over wide temperature and strain rate ranges , 2011 .

[72]  K. Shiraishi,et al.  High Temperature Elastic Constants of α-Fe Single Crystal Studied by Electromagnetic Acoustic Resonance , 2009 .

[73]  B. Gurrutxaga-Lerma.  The role of the mobility law of dislocations in the plastic response of shock loaded pure metals , 2016 .

[74]  D. Hull,et al.  Introduction to Dislocations , 1968 .

[75]  David L. Olmsted,et al.  Atomistic simulations of dislocation mobility in Al, Ni and Al/Mg alloys , 2005 .

[76]  C. Domain,et al.  Simulation of screw dislocation motion in iron by molecular dynamics simulations. , 2005, Physical review letters.

[77]  G. Po,et al.  Temperature insensitivity of the flow stress in body-centered cubic micropillar crystals , 2016 .

[78]  T. Neeraj,et al.  Screw dislocation mobility in BCC Metals: a refined potential description for α-Fe , 2011 .

[79]  Daniel S. Balint,et al.  The effect of temperature on the elastic precursor decay in shock loaded FCC aluminium and BCC iron , 2017 .

[80]  M. Shehadeh,et al.  Modeling the mechanical response and microstructure evolution of magnesium single crystals under c-axis compression , 2017 .

[81]  Nathan R. Barton,et al.  A multiscale strength model for extreme loading conditions , 2011 .

[82]  E. Zaretsky,et al.  Thermal “softening” and “hardening” of titanium and its alloy at high strain rates of shock-wave deforming , 2003 .