Internal Variable and Cellular Automata-Finite Element Models of Heat Treatment
Heat treatment is one of the most important process es in advanced steel products manufacturing. While production processes are still being optimised, numerical modelling of heat treatment is very useful. Finite Elements Method (FEM) is widely used in these cases, due to its proved potential fo r modelling of continuous, macroscopic phenomena. However, its capability to simulate microscale and noncontinuous processes is very limited. Introducing e mpirical model of phase changes into FEM, usually based on Internal Variable Method (IVM) is useful when the information about volume fraction of the phases in the domain a nd stresses due to phase change satisfies the requirements. Notwithstanding, it is difficult to obtain information in-depth about microstructure during heat treatment, because it requires more sophisticated description of phase change process. Those problems can be resolved with multiscale modelling. One of the current approaches in this fi eld employs FEM for computing of temperature, stress and strain fields, while non-co ntinuous, microscale model is based on Cellular Automata (CA) method [1]. Recently, several CA models concerning phase transformation have been proposed, e.g. [2]. In th is paper Cellular Automata ‐ Finite Elements (CAFE) is applied for modelling of both macroscopic and microscopic influence of heat treatment. It also takes into acc ount a stochastic character of processes, which is hard to obtain in typical FEM or IVM solut ion. The advantage of CAFE model ensues from direct representation of microstructure. Although the current microstructural CA model is two-dimensional, it reproduces topological and morphological relations between components of microstructure. The state of CA cells is updated synchronically in cons ecutive time steps. Every cell includes state vector representing fractions of all phases. Thermodynamics of phase transition is a base for a rule-based knowledge rep resentation in the CA model. However, the nondeterministic definition of neighbo urhood and probabilistic energy
Numerical modelling of grain refinement around highly reactive interfaces in processing of nanocrystallised multilayered metallic materials by duplex technique
Microstructure evolution around highly reactive interfaces in processing of nanocrystallised multilayered metallic materials has been investigated and discussed in the present work. Conditions leading to grain refinement during co-rolling stage of the duplex processing technique are analysed using the multi-level finite element-based numerical model combined with three-dimensional frontal cellular automata. The model was capable to simulate development of grain boundaries and changes of the boundary disorientation angle within the metal structure taking into account crystal plasticity formulation. Appearance of a large number of structural elements, identified as dislocation cells, sub-grains and new grains, has been identified within the metal structure as a result of metal flow disturbance and consequently inhomogeneous deformation around oxide islets at the interfaces during the co-rolling stage. These areas corresponded to the locations of shear bands observed experimentally using SEM-EBSD analysis. The obtained results illustrate a significant potential of the proposed modelling approach for quantitative analysis and optimisation of the highly refined non-homogeneous microstructures formed around the oxidised interfaces during processing of such laminated materials.
Formation of unexpected ions from a first-generation polyamidoamine dendrimer by use of methanol: an artefact due to electrospray emitter corrosion?
We report the formation of unexpected ions during the analyses of a first-generation polyamidoamine dendrimer in negative ion mode using an ion trap equipped with an electrospray ionisation source. These surprising ions corresponded to an increase of 12 m/z units over those expected. The formation of the unexpected ions was dependent on the tuning of the solution flow rate and the capillary high voltage. In addition, measurements of unusual value of the current suggested that a reaction was occurring in the corona plasma. The influence of methanol in this phenomenon was demonstrated by using CD(3)OH in the sample preparation. We propose two structures to explain the observed adduct based on the results of MS(2) experiments and by referring to previous work dealing with 12 m/z units addition. We showed that a corona discharge caused by alterations taking place to the electrospray capillary emitter was the origin of these unexpected ions. Finally, we discuss the mechanism involved in the formation of the ions and we propose means to control such artefacts.