We show that the thermodynamic dislocation theory (TDT) predicts a scaling relation between stresses, strain rates, and temperatures for steady-state deformations of crystalline solids, and that this relation is accurately obeyed by a wide range of experimental data for both aluminum and copper. Unlike conventional phenomenological dislocation theories, the TDT is based on the second law of thermodynamics. Its success implies that descriptions of solid deformation that are not based on the statistical mechanics of nonequilibrium processes cannot be relied upon to be predictive. Thus there is an urgent need -- and a new opportunity -- to revitalize this central part of materials physics.
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case study is carried out on the boundary conditions affecting work hardening of a bicrystal subjected to plane constrained shear for three types of grain boundaries: (i) impermeable hard grain boundary, (ii) grain boundary that allows dislocation transfer without absorption, (iii) grain boundary that absorbs dislocations and allows them to pass later.
Dislocations are the main carriers of plastic deformation in crystalline materials. Physically based constitutive equations of crystal plasticity typically incorporate dislocation mechanisms, using a dislocation density based description of dislocation microstructure evolution and plastic flow. Typically, such constitutive models are not formulated in a thermodynamic framework. Nevertheless, fundamental considerations of thermodynamic consistency impose constraints on the admissible range of model parameters and/or on the range of application of such models. In particular, it is mandatory to e…
The thermodynamic theory of dislocation-enabled plasticity is based on two unconventional hypotheses. The first of these is that a system of dislocations, driven by external forces and irreversibly exchanging heat with its environment, must be characterized by a thermodynamically defined effective temperature that is not the same as the ordinary temperature. The second hypothesis is that the overwhelmingly dominant mechanism controlling plastic deformation is thermally activated depinning of entangled pairs of dislocations. This paper consists of a systematic reformulation of this theory follo…
The present paper extends the thermodynamic dislocation theory developed by Langer, Bouchbinder, and Lookmann to non-uniform plastic deformations. The free energy density as well as the positive definite dissipation function are proposed. The governing equations are derived from the variational equation. As illustration, the problem of plane strain constrained shear of single crystal deforming in single slip is solved within the proposed theory.
The present paper extends the thermodynamic dislocation theory initiated by Langer, Bouchbinder and Lookman [2010] to non-uniform finite plastic deformations. The equations of motion are derived from the variational equation involving the free energy density and the positive definite dissipation function. We also consider the simplified theory by neglecting the excess dislocations. For illustration, the problem of finite strain constrained shear of single crystals with one active slip system is solved within the proposed theory.
The thermodynamic dislocation theory developed for non-uniform plastic deformations is used here for the analysis of twisted copper wires. With a small set of physical parameters that we expect to be independent of strain rate and temperature, we can simulate the torque-twist curves that match the experimental ones of Liu et al. (2012). It is shown that the size effect results from the accumulation and pile-up of excess dislocations.
This paper presents the thermodynamic dislocation theory containing several modifications over its first version which was originally proposed by Langer, Bouchbinder, and Lookman (2010). Employing a small set of physics-based material parameters identified by the large scale least squares analysis, we show that the theory can fit the stress-strain curves of bcc crystals niobium, tantalum, tungsten, and vanadium over a wide range of temperatures and strain rates.
This paper verifies two laws for plastic flows of face-centered cubic crystals that deform at constant strain rates and fixed ambient temperatures. The first law relates steady-state flow stress to ambient temperature and strain rate. The second law requires an increase of configurational entropy towards a maximum reached in the steady state. The large scale least squares analysis is provided which allows the physics-based parameters of thermodynamic dislocation theory to be identified in accordance with these laws.
Starting from the assumption that all possible orientations of grains are equally probable, we prove that the geometric factor of thermodynamic dislocation theory for polycrystals subjected to axially symmetric tension or compression must be equal to 2. We then use large-scale least-square analysis to identify the physics based parameters of this theory and show that the simulated stress-strain curves for OFHC copper, ARMCO iron and 4340 steel agree well with the experiments of Johnson and Cook.
The statistical-thermodynamic dislocation theory developed in our earlier studies is used here in an analysis of the experimental observations of adiabatic shear banding in steel by Marchand and Duffy (1988). Employing a small set of physics-based parameters, which we expect to be approximately independent of strain rate and temperature, we are able to explain experimental stress-strain curves at six different temperatures and four different strain rates. We make a simple model of a weak notch-like disturbance that, when driven hard enough, triggers shear banding instabilities that are quantit…
The statistical-thermodynamic dislocation theory developed in previous papers is used here in an analysis of high-temperature deformation of aluminum and steel. Using physics-based parameters that we expect theoretically to be independent of strain rate and temperature, we are able to fit experimental stress-strain curves for three different strain rates and three different temperatures for each of these two materials. Our theoretical curves include yielding transitions at zero strain in agreement with experiment. We find that thermal softening effects are important even at the lowest temperat…
The thermodynamic dislocation theory developed for non-uniform plastic deformations is used here to simulate the stress-strain curves for crystals subjected to anti-plane shear-controlled load reversal. We show that the presence of the positive back stress during the load reversal reduces the magnitude of shear stress required to pull excess dislocations back to the center of the specimen. There, the excess dislocations of opposite signs meet and annihilate each other leading to the Bauschinger effect.
Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are in substantial agreement with each other in both their descriptions of strain-rate dependent steady plastic flow and of a transient stress peak associated with initially small densities of dislocations. The comparisons between the numerical simulations and basic theory reveal inconsistencies in some conventional phenomenological descriptions of solid plasti…
The thermodynamic dislocation theory developed for non-uniform plastic deformations is used here in an analysis of a bar subjected to torsion. Employing a small set of physics-based parameters, which we expect to be approximately independent of strain rate and temperature, we are able to simulate the torque-twist curve for a bar made of single crystal copper that agrees with the experimental one.
The thermodynamic dislocation theory presented in preceding papers is used here to describe shear-banding instabilities. Central ingredients of the theory are a thermodynamically defined effective configurational temperature, and a formula for the plastic deformation rate determined by thermally activated depinning of entangled dislocations. An important feature of this paper is an interpretation of yielding transitions in polycrystalline solids.
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation glide were computed using molecular statics, molecular dynamics and the nudged elastic band method. It was found that Guinier-Preston zones are sheared by dislocations and the rate at which dislocations overcome the precipitate is controlled by the activation energy, $ΔU$, in agreement with the postulates of the harmonic transition state theory. Moreover, the…
Assuming the existence of stationary metastable states (SMS's), and using general thermodynamic arguments, we prove that a positive Kauzmann temperature exists for SMS's provided the ideal glass energy is higher than the crystal energy at absolute zero. We confirm the general predictions by two exact calculations, one of which is not mean-field.
Averaging in thermodynamic dislocation theory: general macroscopically uniform stress and strain states
Institute for Advanced Study in Technology, Ton Duc Thang University（Ton Duc Thang大学先进技术研究院）；Faculty of Civil Engineering, Ton Duc Thang University（Ton Duc Thang大学土木工程学院）
Thermodynamic dislocation theory incorporating dislocation impediment by the grain boundaries is developed to analyze the shear test of polycrystals. With a small set of physics based material parameters, we are able to simulate the stress-strain curves for the load and its reversal, which are consistent with the experimental curves of Thuillier and Manach [2009]. Representative distributions of plastic slip under load and its reversal are presented, and their evolution explains the extended length of the transition stage during load reversal.
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain boundaries is driven by grain boundary dislocations climb. The model is stated in terms of general balance laws and completed by the choice of constitutive equations consistent with classical non-equilibrium thermodynamics. The kinetics of diffusional creep is derived from physically-based mechanisms of climb of dislocations at grain boundaries, thus introducin…
This article is written in memory of Pierre Hohenberg with appreciation for his deep commitment to the basic principles of theoretical physics. I summarize recent developments in the theory of dislocation-enabled deformation of crystalline solids. This topic is especially appropriate for the Journal of Statistical Physics because materials scientists, for decades, have asserted that statistical thermodynamics is inapplicable to dislocations. By use of simple, first-principles analyses and comparisons with experimental data, I argue that these materials scientists have been wrong, and that this…
We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and using a minimal model of thermally assisted depinning with essentially only one adjustable parameter, we find that our theory fits the strain-hardening data for Cu over a wide range of temperatures and six decades of strain rate. We predict the transition between stage II and stage III hardening, including the observation that this transition occurs at smaller …
We present a thermodynamic description of crystal plasticity. Our formulation is based on the Langer-Bouchbinder-Lookman thermodynamic dislocation theory (TDT), which asserts the fundamental importance of an effective temperature that describes the state of configurational disorder and therefore the dislocation density of the crystalline material. We extend the TDT description from isotropic plasticity to crystal plasticity with many slip systems. Finite-element simulations show favourable comparison with experiments on polycrystal fcc copper under uniaxial compression, tension, and simple she…
The present paper studies non-uniform plastic deformations of crystals undergoing anti-plane constrained shear. The asymptotically exact energy density of crystals containing a moderately large density of excess dislocations is found by the averaging procedure. This energy density is extrapolated to the cases of extremely small or large dislocation densities. By incorporating the configurational temperature and the density of redundant dislocations, we develop the thermodynamic dislocation theory for non-uniform plastic deformations and use it to predict the stress-strain curves and the disloc…
This paper describes an attempt to construct a first-principles theory of the fracture toughness of crystalline solids. It is based on the thermodynamic dislocation theory (TDT), which starts with the assertion that dislocations in solids must obey the second law of thermodynamics. A second starting assumption is that fracture is initiated when the tip of a notch is driven to undergo a sharpening instability. The results of this analysis are developed in comparison with measurements by Gumbsch and colleagues of the notch toughness of both predeformed and non-predeformed tungsten crystals. The …
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects distribution (dislocations and grain boundaries). The phase diagram is determined with the domains of the realization of different limiting structure types. The interaction effect of several defect types on the formation of a limiting structure is investigated in terms of the internal energy. The conditions of the formation of two limiting structures are found. T…
A continuum plasticity model for metals is presented from considerations of non-equilibrium thermodynamics. Of specific interest is the application of a fluctuation relation that subsumes the second law of thermodynamics en route to deriving the evolution equations for the internal state variables. The modeling itself is accomplished in a two-temperature framework that appears naturally by considering the thermodynamic system to be composed of two weakly interacting subsystems, viz. a kinetic vibrational subsystem corresponding to the atomic lattice vibrations and a configurational subsystem o…
This paper starts with a systematic rederivation of the statistical thermodynamic equations of motion for dislocation-mediated plasticity proposed in 2010 by Langer, Bouchbinder and Lookman. It then uses that theory to explain the anomalous rate-hardening behavior reported in 1988 by Follansbee and Kocks, and to explore the relation between hardening rate and grain size reported in 1995 by Meyers et al. A central theme is the need for physics-based, nonequilibrium analyses in developing predictive theories of the strength of polycrystalline materials.
Dislocation-loop formation is a first-order phase transition
Aalto University（阿尔托大学）；European Laboratory for Learning and Intelligent Systems (ELLIS) Institute Finland（欧洲智能学习实验室芬兰研究所）；University of Eastern Finland（芬兰东部大学）；HUN-REN Wigner Research Centre for Physics（匈牙利研究与创新网络维格纳物理研究中心）；Budapest University of Technology and Economics（布达佩斯技术与经济大学）
Plastic deformation in polycrystals is governed by the interplay between intra-granular slip and grain boundary-mediated plasticity. However, while the role played by bulk dislocations is relatively well-understood, the contribution of grain boundaries (GBs) has only recently begun to be studied. GB plasticity is known to play a key role along with bulk plasticity under a wide range of conditions, such as dynamic recovery, superplasticity, severe plastic deformation , etc., and developing models capable of simultaneously capturing GB and bulk plasticity has become a topic of high relevance. In…
High-density and nanosized deformation twins in face-centered cubic (fcc)materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain elusive. Twinning usually occurs via continuous nucleation and gliding of twinning partial dislocations on consecutive close-packed atomic planes. Here we unveil a completely different twinning mechanism being active in metastable fcc materials. The transformation-mediated twinning (TMT) is featured by a preceding displacive transformation from the fcc phase to th…
Plastic deformation of crystalline and amorphous matter often involves intermittent local strain burst events. To understand the physical background of the phenomenon a minimal stochastic mesoscopic model was introduced, where microstructural details are represented by a fluctuating local yielding threshold. In the present paper, we propose a method for determining this yield stress distribution by lower scale discrete dislocation dynamics simulations and using a weakest link argument. The success of scale-linking is demonstrated on the stress-strain curves obtained by the resulting mesoscopic…
Experiments and atomic-scale simulations suggest that the transmission of plasticity carriers in deforming amorphous-crystalline nanolaminates is mediated by the biphase interface between the amorphous and crystalline layers. In this paper, we present a micromechanics model for these biphase nanolaminates that describes defect interactions through the amorphous-crystalline interface (ACI). The model is based on an effective-temperature framework to achieve a unified description of the slow, configurational atomic rearrangements in both phases when driven out of equilibrium. We show how the sec…
A simple extension of the thermodynamic dislocation theory to non-uniform plastic deformations is proposed for an analysis of high-temperature torsion of aluminum bars. Employing a small set of physics-based parameters, which we expect to be approximately independent of strain rate and temperature, we are able to fit experimental torque-twist curves for five different twist rates and at one fixed ambient temperature. We find that thermal softening due to temperature rise is significant at high twist rates.
