The equation of state of the triclinic compound 1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) as well as its second‐order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments were imposed up to 60 GPa and temperatures chosen between 100 and 900 K in conjunction with the most recent version of an all‐atom fully flexible molecule force field. The isothermal elastic constants were computed using the generalized Hooke's law by fitting Cauchy stress vs. linear strain curves for pressures below 50 GPa. Along isobaric loadings, TATB single crystal stiffnesses are found to undergo softening, less pronounced at high pressure, while maintaining its elastic anisotropy. On the other hand, along an isothermal loading, a non‐linear increase is observed in the elastic constants with respect to pressure with a significant decrease in anisotropy. Towards a precise mesoscopic modelling of TATB single crystal mechanical behavior, we provide “ready to plug‐in” analytical formulations of the P, V, T equation of state and pressure‐temperature dependent non‐linear elasticity.
The allotropic phase change from ferrite to austenite represents a moment of massive interplay between the microstructural and mechanical states of iron. The difference of compacity between the two phases induces a microplastic accommodation in the material at grain scale. However, mechanical heterogeneities resulting from the transformation process remain challenging to characterise due to the high temperature conditions it is associated with. We developed experimental equipment for in situ observation of α − γ and γ − α transformations. Images of the surface of an iron sample taken by an optical camera were used as input for a Digital Image Correlation (DIC) routine. Special care was taken to maximize image resolution to capture subgrain phenomena. Observations show that, at the mesoscopic scale, shear strain fields exhibit strong localisations that are evidence of transformations that are occurring.
The allotropic phase transformation in polycrystalline high-purity cobalt is incompletely reversible and exhibits a temperature hysteresis. This leads to the presence of a FCC metastable phase at room temperature, which alters the mechanical properties. Moreover this phase transformation seems to be able to be induced by the plastic deformation. The influence of thermal cycling and initial microstructure on the phase transformation has been analyzed with different experimental approaches namely in situ X-ray diffraction, differential scanning calorimetry and high temperature digital image correlation analysis.A multiscale analysis, under an in situ tensile test, has been adopted to follow the phase transformation induced by the plastic deformation. The main result shows that the transformation is initiated by basal slip mechanisms, in competition with twinning mechanisms during the second work-hardening stage.
During the ferrite-to-austenite transformation, the accommodation of the volume misfit between ferrite and austenite induces strain localization in both phases. A detailed understanding of this mechanism is a necessary step towards the improvement of thermomechanical treatments of iron alloys. Full-field measurements of displacement during heating of high purity iron samples are thoroughly post-processed to track the transformation in situ. They allow a fine characterization of the interaction between local plastic events and microstructure evolutions during the transformation. The deformation of austenite grains bears strong signatures in terms of orientation that can be used to monitor their individual growth in temperature. The parent phase acts as an elastoplastic matrix embedding an inclusion everywhere except at grain boundaries where additional localizations induced by crystal rotations precede the transformation interface.
The equation of state of the triclinic compound 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) as well as its second-order isothermal elastic tensor were computed through classical molecular dynamics simulations under various temperature and pressure conditions. Hydrostatic pressures similar to previous diamond anvil cell experiments were imposed within the range [0,66] GPa and temperatures chosen between 100 and 900 K in conjunction with the most recent version of an all-atom fully-flexible molecule force field. The isothermal elastic constants were computed using the generalized Hooke's law by fitting Cauchy stress vs. linear strain curves. Along isobaric pathways, TATB single crystal stiffness is found to undergo linear softening, less pronounced at high pressure, while maintaining its elastic anisotropy. On the other hand, along an isothermal pathways, a non-linear increase is observed in the elastic constants with a significant decrease in anisotropy. Towards a precise mesoscopic modeling of TATB single crystal mechanical behavior, we provide "ready to plug-in" analytical formulations of the P,V,T equation of state and pressure-temperature dependent non-linear elasticity.
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