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1. Effect of the initial microstructure on the pressure-induced phase transition in Zr and microstructure evolution

   Pandey, K. K.; Levitas, Valery I.; Park, Changyong; Shen, Guoyin (January 2023, arXivorg)

   The effect of initial microstructure and its evolution across the α→ω phase transformation in commercially pure Zr under hydrostatic compression has been studied using in situ x-ray diffraction measurements. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation α→ω initiates at lower pressure for pre-deformed sample, suggesting pre-straining promotes nucleation by producing more defects with stronger stress concentrators. With transformation progress, the promoting effect on nucleation reduces while that on growth is suppressed by producing more obstacles for interface propagation. The crystal domain size reduces and microstrain and dislocation density increase during loading for both α and ω phases in their single-phase regions. For α phase, domain sizes are much smaller for prestrained Zr, while microstrain and dislocation densities are much higher. On the other hand, they do not differ much in ω Zr for both prestrained and annealed samples, implying that microstructure is not inherited during phase transformation. The significant effect of pressure on the microstructural parameters (domain size, microstrain, and dislocation density) demonstrates that their postmortem evaluation does not represent the true conditions during loading. A simple model for the initiation of the phase transformation involving microstrain is suggested, and a possible model for the growth is outlined. The obtained results suggest an extended experimental basis is required for better predictive models for the pressure-induced and combined pressure- and strain-induced phase transformations. 

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2. On the computational solution of vector-density based continuum dislocation dynamics models: a comparison of two plastic distortion and stress update algorithms

   https://doi.org/https://doi.org/10.1016/j.ijplas.2021.102943  

   P. Lin, V. Vivekanandan. (January 2021, International journal of plasticity)

   null (Ed.)

   Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan’s law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test is first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. The simulations show that dislocations exhibit some self-organized structures as the strain is increased. 

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3. Data-driven electron-diffraction approach reveals local short-range ordering in CrCoNi with ordering effects

   https://doi.org/10.1038/s41467-022-34335-0  

   Hsiao, Haw-Wen; Feng, Rui; Ni, Haoyang; An, Ke; Poplawsky, Jonathan D.; Liaw, Peter K.; Zuo, Jian-Min (November 2022, Nature Communications)

   Abstract The exceptional mechanical strength of medium/high-entropy alloys has been attributed to hardening in random solid solutions. Here, we evidence non-random chemical mixing in a CrCoNi alloy, resulting from short-range ordering. A data-mining approach of electron nanodiffraction enabled the study, which is assisted by neutron scattering, atom probe tomography, and diffraction simulation using first-principles theory models. Two samples, one homogenized and one heat-treated, are observed. In both samples, results reveal two types of short-range-order inside nanoclusters that minimize the Cr–Cr nearest neighbors (L1₂) or segregate Cr on alternating close-packed planes (L1₁). The L1₁is predominant in the homogenized sample, while the L1₂formation is promoted by heat-treatment, with the latter being accompanied by a dramatic change in dislocation-slip behavior. These findings uncover short-range order and the resulted chemical heterogeneities behind the mechanical strength in CrCoNi, providing general opportunities for atomistic-structure study in concentrated alloys for the design of strong and ductile materials. 

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4. Multiscale computational and experimental analysis of slip-GB reactions: In situ high-resolution electron backscattered diffraction and concurrent atomistic-continuum simulations

   https://doi.org/10.1016/j.scriptamat.2023.115500  

   Su, Yang; Phan, Thanh; Xiong, Liming; Kacher, Josh (July 2023, Scripta Materialia)

   In this paper, in situ high-resolution electron backscattered diffraction (EBSD) is combined with concurrent atomistic-continuum (CAC) simulations to study the interactions between dislocation-mediated slip and grain boundaries (GBs) in Ni. It is found that the local stress associated with slip-GB intersections first increases upon the pileup of dislocations, then remains high even after the nucleation of dislocations in the neighboring grain, only relaxing after the nucleated dislocations propagate away from the GB due to more incoming dislocations participating in the pileup. The local stress relaxation is accompanied by an atomic-scale GB structure reconfiguration, which affects not only the subsequent dislocation transmission, but also the configuration of those dislocations away from the GB. These findings demonstrate the importance of incorporating local stress history at higher length scale models, such as crystal plasticity finite element. 

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5. The competition between fracture nucleation, propagation, and coalescence in dry and water-saturated crystalline rock

   https://doi.org/10.5194/se-12-375-2021  

   McBeck, Jessica A.; Zhu, Wenlu; Renard, François (January 2021, Solid Earth)

   null (Ed.)

   Abstract. The continuum of behavior that emerges during fracturenetwork development in crystalline rock may be categorized into threeend-member modes: fracture nucleation, isolated fracture propagation, andfracture coalescence. These different modes of fracture growth producefracture networks with distinctive geometric attributes, such as clusteringand connectivity, that exert important controls on permeability and theextent of fluid–rock interactions. To track how these modes of fracturedevelopment vary in dominance throughout loading toward failure and thushow the geometric attributes of fracture networks may vary under theseconditions, we perform in situ X-ray tomography triaxial compressionexperiments on low-porosity crystalline rock (monzonite) under upper-crustalstress conditions. To examine the influence of pore fluid on the varyingdominance of the three modes of growth, we perform two experiments undernominally dry conditions and one under water-saturated conditions with 5 MPa ofpore fluid pressure. We impose a confining pressure of 20–35 MPa and thenincrease the differential stress in steps until the rock failsmacroscopically. After each stress step of 1–5 MPa we acquire athree-dimensional (3D) X-ray adsorption coefficient field from which weextract the 3D fracture network. We develop a novel method of trackingindividual fractures between subsequent tomographic scans that identifieswhether fractures grow from the coalescence and linkage of several fracturesor from the propagation of a single fracture. Throughout loading in all ofthe experiments, the volume of preexisting fractures is larger than that ofnucleating fractures, indicating that the growth of preexisting fracturesdominates the nucleation of new fractures. Throughout loading until close tomacroscopic failure in all of the experiments, the volume of coalescingfractures is smaller than the volume of propagating fractures, indicatingthat fracture propagation dominates coalescence. Immediately precedingfailure, however, the volume of coalescing fractures is at least double thevolume of propagating fractures in the experiments performed at nominallydry conditions. In the water-saturated sample, in contrast, although thevolume of coalescing fractures increases during the stage preceding failure,the volume of propagating fractures remains dominant. The influence ofstress corrosion cracking associated with hydration reactions at fracturetips and/or dilatant hardening may explain the observed difference infracture development under dry and water-saturated conditions. 

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