Molecular dynamics study of diffusional creep in nanocrystalline UO2

We present the results of molecular dynamics (MD) simulations to study high-temperature deformation of nanocrystalline UO₂. In qualitative agreement with experimental observations, the oxygen sublattice undergoes a structural transition at a temperature of about 2200 K (i.e. well below the melting point of 3450 K of our model system), whereas the uranium sublattice remains unchanged all the way up to melting. At temperatures well above this structural transition, columnar nanocrystalline model microstructures with a uniform grain size and grain shape were subjected to constant-stress loading at levels low enough to avoid microcracking and dislocation nucleation from the grain boundaries (GBs). Our simulations reveal that in the absence of grain growth, the material deforms via GB diffusion creep (also known as Coble creep). Analysis of the underlying self-diffusion behavior in undeformed nanocrystalline UO₂ reveals that, on our MD timescale, the uranium ions diffuse only via the GBs, whereas the much faster moving oxygen ions diffuse through both the lattice and the GBs. As expected for the Coble-creep mechanism, the creep activation energy agrees well with that for GB diffusion of the slowest-moving species, i.e. the uranium ions.     

Creep deformation mechanisms in fine-grained niobium

Creep rates in fine-grained Nb were measured at 600 °C using free-standing Cu/Nb polycrystalline multilayered foils. For specimens with layer thicknesses ranging from 0.5 to 5 μm and Nb grain sizes ranging from 0.43 ± 0.05 to 1.87 ± 0.13 μm, two distinct regimes were observed. At high stresses, the stress dependence, grain size dependence and activation energy for creep are consistent with power-law creep, with an average stress exponent of 3.5. At low stresses, creep rates exhibited a linear dependence on stress and an inverse linear dependence on grain size. A model is presented for a vacancy generation-controlled creep mechanism, whereby deformation rates are controlled by the rate of vacancy generation at or near grain boundaries, not by their diffusion. The proposed model is consistent with experimental observations of stress and grain size dependence, as well as the measured activation energy for creep.     

Microstructure evolution of 6061 O Al alloy during ultrasonic consolidation: An insight from electron backscatter diffraction

6061 O Al alloy foils were welded to form monolithic and SiC fibre-embedded samples using the ultrasonic consolidation (UC) process. Contact pressures of 135, 155 and 175 MPa were investigated at 20 kHz frequency, 50% of the oscillation amplitude, 34.5 mm s^?1 sonotrode velocity and 20 °C. Deformed microstructures were analysed using electron backscatter diffraction (EBSD). At all contact pressures deformation occurs by non-steady state dislocation glide. Dynamic recovery is active in the upper and lower foils. Friction at the welding interface, instantaneous internal temperatures (0.5–0.8 of the melting temperature, T_m), contact pressure and fast strain rates result in transient microstructures and grain size reduction by continuous dynamic recrystallization (CDRX) within the bonding zone. Bonding occurs by local grain boundary migration, which allows diffusion and atom interlocking across the contact between two clean surfaces. Textures weaken with increasing contact pressure due to increased strain hardening and different grain rotation rates. High contact pressures enhance dynamic recovery and CDRX. Deformation around the fibre is intense within 50 μm and extends to 450 μm from it.     

Separate contributions of texture and grain size on the creep mechanisms in a fine-grained magnesium alloy

The influence of texture and grain size on the creep behavior of a fine-grained magnesium alloy, over the temperature range 423–723 K was investigated. Equal channel angular pressing and rolling were used to produce samples with different textures. Two deformation regimes could be distinguished by their stress exponents. A stress exponent close to 2 and activation energy of 91 kJ mol⁻¹, close to that for grain boundary diffusion, were found at the lower strain rates. In this range, there is no detectable effect of texture. In the high stress exponent regime, within the range 3 < n < 12, a noticeable effect of texture and grain size has been found. The texture effect is related to the orientation of the basal planes. The influence of grain size distribution on flow stress is satisfactorily explained by modeling the deformation as a combination of grain boundary sliding and slip creep.     

Molecular dynamics study of liquid metal infiltration during brazing

Molecular dynamics (MD) simulations are presented to investigate the rate of infiltration of liquid Cu through a channel in crystalline Ni. Two temperatures, T = 1750 K and 1500 K, are studied using two types of simulations: non-dissolutive (ND), where Ni atoms are held fixed, and dissolutive (D), where Ni atoms relax according to MD equations of motion. At T = 1500 K the penetration rate agrees well with theoretical models based on capillary forces, regardless of Ni dissolution behavior. At T = 1750 K data cannot be explained based solely on capillarity; however, this discrepancy is remedied by including an additional driving force for infiltration that is directly proportional to dissolution rate. A model for dissolution rate as a function of liquid composition and temperature is presented. For Ni dissolving into pure Cu(l) the dissolution rate exhibits Arrhenius temperature dependence and this is used to explain differences in infiltration behavior at the two temperatures studied.     

Creep behaviour of a new air-hardenable intermetallic Ti–46Al–8Ta alloy

Creep behaviour of a new cast air-hardenable intermetallic Ti–46Al–8Ta (at.%) alloy was investigated. Constant load tensile creep tests were performed at initial applied stresses ranging from 200 to 400 MPa in the temperature range from 973 to 1073 K. The minimum creep rate is found to depend strongly on the applied stress and temperature. The power law stress exponent of the minimum creep rate is n = 5.8 and the apparent activation energy for creep is calculated to be Q_a = (382.9 ± 14.5) kJ/mol. The kinetics of creep deformation of the specimens tested to a minimum creep rate (creep deformation about 2%) is suggested to be controlled by non-conservative motion of dislocations in the γ(TiAl) matrix. Besides dislocation mechanisms, deformation twinning contributes significantly to overall measured strains in the specimens tested to fracture. The initial γ(TiAl) + α₂(Ti₃Al) microstructure of the creep specimens is unstable and transforms to the γ + α₂ + τ type during creep. The particles of the τ phase are preferentially formed along the grain and lamellar colony boundaries.     

Comparative study of grain-boundary migration and grain-boundary self-diffusion of [0 0 1] twist-grain boundaries in copper by atomistic simulations

Molecular-dynamics simulations were used to study grain-boundary migration as well as grain-boundary self-diffusion of low-angle and high-angle [0 0 1] planar twist grain boundaries (GBs) in copper. Elastic strain was imposed to drive the planar [0 0 1] twist GBs. The temperature dependence of the GB mobility was determined over a wide misorientation range. Additionally grain-boundary self-diffusion was studied for all investigated [0 0 1] planar twist GBs. A comparison of the activation energies determined shows that grain-boundary migration and self-diffusion are distinctly different processes. The behavior of atoms during grain-boundary migration was analyzed for all studied GBs. The analysis reveals that usually in absolute pure materials high-angle planar [0 0 1] twist GBs move by a collective shuffle mechanism while low-angle GBs move by a dislocation based mechanism. The obtained activation parameters were analyzed with respect to the compensation effect.     

What is the theoretical density of a nanocrystalline material?

We prepared nanocrystalline Ni by a severe deformation method – high-energy ball milling – and collected neutron diffraction patterns during the annealing of nanocrystalline Ni. Analyzing the neutron diffraction patterns provides the lattice parameter, dislocation density and grain size of nanocrystalline Ni. We found that a low-temperature (T < 260 °C) anneal annihilates the statistically stored dislocations whereas a high-temperature (T > 260 °C) anneal grows the nanograins. For T < 260 °C, where nanocrystalline Ni has a constant grain size, the excess volume is proportional to the density of statistically stored dislocations. For T > 260 °C, where the statistically stored dislocations are completely annealed out, the excess volume is inversely proportional to the grain size. However, 80% of the excess volume in our severely deformed nanocrystalline Ni is due to the statistically stored dislocations. We finally used our experimental data to derive the grain size dependence of the theoretical density of a nanocrystalline material free from excess dislocations. The derived theoretical density agrees well with the experimentally measured density of nanocrystalline metallic materials that are relatively free from deformation-induced defects.     

Development of γ phase stacking faults during high temperature creep of Ru-containing single crystal superalloys

An unusual deformation mode involving the formation of intrinsic stacking faults in the γ matrix of experimental Ru-containing γ–γ′ superalloys with high Co and Re contents during high temperature creep at 950 °C/290 MPa has been observed. The morphology, distribution and dependence of these stacking faults on alloy chemistry has been investigated along with their formation mechanism. Additions of Re and Co substantially decrease the stacking fault energy of the γ matrix. The observed stacking faults in the γ matrix form by the dissociation of a/2〈1 1 0〉 matrix dislocations with Burgers vectors perpendicular to the loading direction in the early stages of creep. The dependence of creep properties on elemental additions that influence stacking fault energy is discussed.     

A study of the interactive effects of strain,strain rate and temperature in severe plastic deformation of copper

The deformation field in machining was controlled to access a range of deformation parameters—strains of 1–15, strain rates of 10–100,000 s^?1 and temperatures of up to 0.4 T_m—in the severe plastic deformation (SPD) of copper. This range is far wider than has been accessed to date in conventional SPD methods, enabling a study of the interactive effects of the parameters on microstructure and strength properties. Nano-twinning was demonstrated at strain rates as small as 1000 s^?1 at ?196 °C and at strain rates of ?10,000 s^?1 even when the deformation temperature was well above room temperature. Bi-modal grain structures were produced in a single stage of deformation through in situ partial dynamic recrystallization. The SPD conditions for engineering specific microstructures by deformation rate control are presented in the form of maps, both in deformation parameter space and in terms of the Zener–Hollomon parameter.     

Quasicontinuum study of incipient plasticity under nanoscale contact in nanocrystalline aluminum

Atomistic simulations using the quasicontinuum method are performed to examine the mechanical behavior and underlying mechanisms of surface plasticity in nanocrystalline aluminum with a grain diameter of 7 nm deformed under wedge-like cylindrical contact. Two embedded-atom method potentials for Al, which mostly differ in their prediction of the generalized stacking and planar fault energies, and grain boundary (GB) energies, are used and characterized. The simulations are conducted on a randomly oriented microstructure with 〈1 1 0〉-tilt GBs. The contact pressure–displacement curves are found to display significant flow serration. We show that this effect is associated with highly localized shear deformation resulting from one of three possible mechanisms: (1) the emission of partial dislocations and twins emanating from the contact interface and GBs, along with their propagation and intersection through intragranular slip, (2) GB sliding and grain rotation and (3) stress-driven GB migration coupled to shear deformation. Marked differences in mechanical behavior are observed, however, as a function of the interatomic potential. We find that the propensity to localize the plastic deformation at GBs via interface sliding and coupled GB migration is greater in the Al material presenting the lowest predicted stacking fault energy and GB energy. This finding is qualitatively interpreted on the basis of impurity effects on plastic flow and GB-mediated deformation processes in Al.     

Electrical resistivity of fully-relaxed grain boundaries in nanocrystalline Cu

Electrical resistivity of grain boundaries (GBs) was determined in nanocrystalline (nc) Cu specimens prepared by magneto-sputtering and subsequent annealing. Extrapolating the microstrain dependence of GB resistivity, we derived electrical resistivity of GBs in a fully-relaxed state in Cu, being 2.04 × 10⁻¹⁶ Ω m².     

Effect of the Zener–Hollomon parameter on the microstructures and mechanical properties of Cu subjected to plastic deformation

Pure Cu was deformed at different strain rates and temperatures, i.e. with different Zener–Hollomon parameters (Z) ranging within ln Z = 22–66, to investigate the effect of Z on its microstructures and mechanical properties. It was found that deformation twinning occurs when ln Z exceeds 30, and the number of twins increases at higher Z. The average twin/matrix lamellar thickness is independent of Z, being around 50 nm. Deformation-induced grain refinement is enhanced at higher Z, and the mean transverse grain size drops from 320 to 66 nm when ln Z increases from 22 to 66. The grain refinement is dominated by dislocation activities in low-Z processes, while deformation twinning plays a dominant role in high-Z deformation. An obvious increment in yield strength from 390 to 610 MPa was found in deformed Cu with increasing Z, owing to the significant grain refinement as well as the strengthening from nanoscale deformation twins.     

Microstructural evolution and grain boundary sliding in a superplastic magnesium AZ31 alloy

Tensile experiments on a fine-grained single-phase Mg–Zn–Al alloy (AZ31) at 673 K revealed superplastic behavior with an elongation to failure of 475% at 1 × 10^?4 s^?1 and non-superplastic behavior with an elongation to failure of 160% at 1 × 10^?2 s^?1; the corresponding strain rate sensitivities under these conditions were ～0.5 and ～0.2, respectively. Measurements indicated that the grain boundary sliding (GBS) contribution to strain ξ was ～30% under non-superplastic conditions; there was also a significant sharpening in texture during such deformation. Under superplastic conditions, ξ was ～50% at both low and high elongations of ～20% and 120%; the initial texture became more random under such conditions. In non-superplastic conditions, deformation occurred under steady-state conditions without grain growth before significant flow localization whereas, under superplastic conditions, there was grain growth during the early stages of deformation, leading to strain hardening. The grains retained equiaxed shapes under all experimental conditions. Superplastic deformation is attributed to GBS, while non-superplastic deformation is attributed to intragranular dislocation creep with some contribution from GBS. The retention of equiaxed grain shapes during dislocation creep is consistent with a model based on local recovery related to the disturbance of triple junctions.     

Plasticity of indium antimonide between −176 °C and 400 °C under hydrostatic pressure. Part II: Microscopic aspects of the deformation

Indium antimonide (InSb) has been plastically deformed over a wide temperature range, from 400 down to ?176 °C (see the companion paper: Kedjar B, Thilly L, Demenet JL, Rabier J. Acta Mater 2009) and transmission electron microscopy was used to characterize the deformation microstructures. In the ductile regime, i.e. T > T_tr1 ≈ 150 °C, the crystal deforms via the nucleation and motion of perfect dislocations belonging to the glide set. In the brittle domain, i.e. for T < T_tr1 ≈ 150 °C, two regimes are observed: for T_tr2 ≈ 20 °C < T < T_tr1 ≈ 150 °C, the crystal deformation takes place via the nucleation and glide of dissociated perfect dislocations or only leading partials, while for T < T_tr2 ≈ 20 °C, the crystal deformation proceeds via the nucleation and motion of perfect dislocations belonging to the shuffle set. In view of these observations, the brittle-to-ductile transition (at T_tr1) is confirmed to correspond to a change in the dislocation nature in the glide set, from partial-mediated plasticity at low temperature to perfect-mediated plasticity at high temperature. Another transition is observed at T_tr2 and corresponds to the glide-to-shuffle transition which is observed experimentally for the first time in a III–V compound semiconductor.     

Relation between precipitate-free zone width and grain boundary type in 7075-T7 Al alloy

The effect of grain boundary (GB) type on precipitate-free zone (PFZ) width in friction stir-processed 7075-T7 Al alloy is investigated by transmission electron microscopy (TEM) and stereology. The average half width of PFZs at random GBs is 70.4 ± 0.7 nm. For low-angle GBs, an apparent transition of PFZ half width is observed at a misorientation of 11°. For coincidence site lattice (Σ) GBs, only Σ1, Σ3 and Σ5 have smaller PFZ width than that of random GBs. Crystal-frame stereology is used to recover the GB plane distribution. It is found that the GB plane distribution is relatively isotropic for most Σ GBs. Low/high index plane combinations are observed for most Σ GBs; furthermore, most Σ GBs have both tilt and twist components. The combined results of TEM and stereology suggest that smaller PFZ width is associated only with low Σ GBs since the formation and growth of PFZs at GBs depends closely on the core structure, in addition to the geometric structure of GBs.     

Creep behaviour of a cast TiAl-based alloy for industrial applications

The creep behaviour of a cast TiAl-based alloy with nominal chemical composition Ti–46Al–2W–0.5Si (at.%) was investigated. Constant load tensile creep tests were performed in the temperature range 973–1073 K and at applied stresses ranging from 200 to 390 MPa. The minimum creep rate is found to depend strongly on the applied stress and temperature. The power law stress exponent n is determined to be 7.3 and true activation energy for creep Q is calculated to be 405 kJ/mol. The initial microstructure of the alloy is unstable during creep exposure. The transformation of the α₂(Ti₃Al)-phase to the γ(TiAl)-phase, needle-like B2 particles and fine Ti₅Si₃ precipitates and particle coarsening are observed. Ordinary dislocations in the γ-matrix dominate the deformation microstructures at creep strains lower than 1.5%. The dislocations are elongated in the screw orientation and form local cusps, which are frequently associated with the jogs on the screw segments of dislocations. Fine B2 and Ti₅Si₃ precipitates act as effective obstacles to dislocation motion. The kinetics of the creep deformation within the studied temperature range and applied stresses is proposed to be controlled by non-conservative motion of dislocations.     

Nanocrystalline Fe–C alloys produced by ball milling of iron and graphite

A series of nanocrystalline Fe–C alloys with different carbon concentrations (x_tot) up to 19.4 at.% (4.90 wt.%) are prepared by ball milling. The microstructures of these alloys are characterized by transmission electron microscopy and X-ray diffraction, and partitioning of carbon between grain boundaries and grain interiors is determined by atom probe tomography. It is found that the segregation of carbon to grain boundaries of α-ferrite can significantly reduce its grain size to a few nanometers. When the grain boundaries of ferrite are saturated with carbon, a metastable thermodynamic equilibrium between the matrix and the grain boundaries is approached, inducing a decreasing grain size with increasing x_tot. Eventually the size reaches a lower limit of about 6 nm in alloys with x_tot > 6.19 at.% (1.40 wt.%); a further increase in x_tot leads to the precipitation of carbon as Fe₃C. The observed presence of an amorphous structure in 19.4 at.% C (4.90 wt.%) alloy is ascribed to a deformation-driven amorphization of Fe₃C by severe plastic deformation. By measuring the temperature dependence of the grain size for an alloy with 1.77 at.% C additional evidence is provided for a metastable equilibrium reached in the nanocrystalline alloy.     

Effect of grain boundary character on sink efficiency

The dependence of the width of void-denuded zones (VDZs) on grain boundary (GB) characters was investigated in Cu irradiated with He ions at elevated temperature. Dislocation loops and voids formed near GBs during irradiation were characterized by transmission electron microscopy, and GB misorientations and normal planes were determined by electron back-scatter diffraction. The VDZ widths at Σ3〈1 1 0〉 tilt GBs ranged from 0 to 24 nm and increased with the GB plane inclination angle. For non-Σ3 GBs, VDZ widths ranged from 40 to 70 nm and generally increased with misorientation angle. Nevertheless, there is considerable scatter about this general trend, indicating that the remaining crystallographic parameters also play a role in determining the sink efficiencies of these GBs. In addition, the VDZ widths at two sides of a GB show different values for certain asymmetrical GBs. Voids were also observed within GB planes and their density and radius also appeared to depend on GB character. We conclude that GB sink efficiencies depend on the overall GB character, including both misorientation and GB plane orientation.     

Creep response and deformation processes in nanocluster-strengthened ferritic steels

There is increasing demand for oxide-dispersion-strengthened ferritic alloys that possess both high-temperature strength and irradiation resistance. Improvement of the high-temperature properties requires an understanding of the operative deformation mechanisms. In this study, the microstructures and creep properties of the oxide-dispersion-strengthened alloy 14YWT have been evaluated as a function of annealing at 1000 °C for 1 hour up to 32 days. The ultra-fine initial grain size (approx. 100 nm) is stable after the shortest annealing time, and even after subsequent creep at 800 °C. Longer annealing periods lead to anomalous grain growth that is further enhanced following creep. Remarkably, the minimum creep rate is relatively insensitive to this dramatic grain-coarsening. The creep strength is attributed to highly stable, Ti-rich nanoclusters that appear to pin the initial primary grains, and present strong obstacles to dislocation motion in the large, anomalously grown grains.