Scientific Events

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In this talk the contribution of molecular simulations and in particular non-equilibrium molecular dynamics (NEMD) modelling techniques providing unique insights into the nanoscale behaviour of lubricants is discussed. NEMD has progressed from a tool to corroborate theories of the liquid state to an instrument that can directly evaluate important fluid properties, and is now moving towards a potential design tool in tribology. The key methodological advances which have allowed this evolution will be highlighted. This will be followed by a summary of bulk and confined NEMD simulations of liquid lubricants and lubricant additives, as they have progressed from simple atomic fluids to ever more complex, realistic molecules. Confined NEMD simulations have revolutionised our fundamental understanding of the behaviour of very thin lubricant films between solid surfaces. This includes the density and viscosity inhomogeneities in confined films, as well as important tribological phenomena such as stick-slip and boundary slip. It is also being increasingly employed to study shear localisation behaviour in thicker films subjected to high pressures.The inclusion of chemical reactivity for additives and their adsorption to metal surfaces and oxides will be also discussed with examples given of how Density Functional Theory (DFT) calculations can be used to provide further insight when the focus is on the physics and chemistry that governs film formation. Coupling between molecular and continuum simulation methods for large systems will also be briefly discussed. [more]

The heat affected zone (HAZ) is most commonly the critical part of welding joint and the comprehension of the thermal cycle it suffers during welding and its effects on the final microstructure is fundamental to predict and reduce the properties degradation on that zone. The traditional approach to study the HAZ involves several welding tests varying the principal parameters (voltage, current and welding speed) with subsequent mechanical testing. These welding trials could be very time, material and cost demanding; could not replicate the plant/field true welding conditions (need for small scale/plant no available for research tests) and still may not provide a profound insight on the mechanisms in play as the thermal history would not be evaluated. In this context, it is very interesting to use simulation techniques that have evolve significantly in the last two decades to optimize the research effort. In one side, we have the material computational simulation development, with the use of finite element methods and double ellipsoid heat source model to describe the process (thermometallurgic – mechanical coupling) and methods like CALPHAD, Phase Field and Cellular Automata to describe the microstructure evolution in details. One the other side, there are equipment (Gleeble) capable of applying very rapid and controlled thermo-mechanical cycles (acquired in the computational simulation) to a sample, so to produce physical simulated specimen that represents the HAZ region of interest, enabling more detailed characterization and some mechanical testing in isolated microstructures. This permits some validation of the computational simulation too. Seizing these techniques potential, LNTSold have been developing a series of studies in welding simulation to characterize the HAZ of different steels for oil and gas industry applications. For the X100M API 5L steel pipe, it was simulated on FEA software (Sysweld) the welding process of the pipe (SAW) and the field pipeline assembly (GMAW). The main concern for this steel is the toughness reduction it may be subject to in the HAZ, with possible formation of local brittle zones due to the evolution of very sensible constituents as the martensita-austenite (MA) constituent. From the bibliography reference, the two HAZ critical regions are the coarse grain region and the intercritically re-heated coarse grain region, so it was studied the thermal cycle of these regions with heat input variation in the FEA software. The thermal cycle was then reproduced in Gleeble samples to produce specimens for microscopy (focus on the MA constituent morphology and quantity analysis) and for Charpy impact test, to assess the toughness losses. The results indicate that the MA morphology depends very much on the peak temperature and that its quantity does not seem to control directly the impact resistance. For an AISI 4130 steel connector, it was performed a study with FEA software (Sysweld) and CALPHAD software (JMatPro) of the coarse grain HAZ region of the last welding passes, focusing in the hardness prediction and considering the post-weld heat treatment. A simulated CCT diagram and an experimental one were developed to include phase and hardness prediction in the FEA modelling. Then some heat treatment conditions (temperature x time) were evaluated using CALPHAD, trying to optimize the production time. All welding and the best heat treatment conditions were physically reproduced in Gleeble. The simulated CCT showed initially a good correlation with the experimental one, but the FEA hardness prediction was more precise using the experimental CCT. It was possible to achieve the hardness requirements and even increase the impact resistance with a faster heat treatment with close relation to simulation results. Finally, the welding of a 9% Ni steel pipe with Ni 625 alloy filler metal was also simulated in the FEA software and the different HAZ regions reproduced in Gleeble with dilatometry analysis to study the reversion and retention of austenite, which plays an important role in this steel tenacity. The goal it is also to isolate the microstructure and study its hydrogen embrittlement susceptibility. [more]

Heterogeneous deformation in metallic polycrystals arises from several factors, including anisotropy in elastic properties and plastic slip. The ability to accurately simulate heterogeneous deformation requires physically based models of slip that includes grain boundary properties, as grain boundaries are usually barriers to slip. As slip transfer across boundaries occurs in some boundaries, grain boundary properties have been installed in a dislocation density based crystal plasticity model to enable slip transfer, and used to examine idealized bicrystal tensile samples. This code will be used to simulate deformation of annealed pure aluminum foil multicrystal experiments, in order to examine thresholds for slip transfer. An analysis of slip transfer events indicates that for near-cube oriented grains, the threshold is higher than observed in hexagonal materials, and potential reasons for this will be discussed. Secondly, as computational simulations of polycrystals normally assume a zero-stress initial condition, this assumption is questionable in non-cubic metals where the coefficient of thermal expansion (CTE) is anisotropic. To assess the effect of the anisotropic CTE on initial stress states, two pure titanium samples with different textures were examined using in-situ high energy x-ray diffraction microscopy to measure the evolution of the internal stresses in each grain during heating and cooling. These data show a significant change in expansion rates in the <a> and <c> directions at about 700 C. A simulation of this experiment shows good agreement with experimentally measured data, indicating that it is possible to start a simulation with a good estimate of the internal stress state arising from the anisotropic CTE. This work was supported by grants from US DOE/BES and the Community of Madrid [more]

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