Recently, novel martensitic creep resistant steels strengthened by slowly coarsening Laves phase or stable M23C6 precipitates have been identified both computationally and experimentally. The coarsening kinetics of these precipitates, traditionally considered to be very detrimental in creep steels, can be suppressed to a degree which makes them attractive strengthening factors by alloying such steels to high Cobalt levels. As high Co levels are undesirable for various reasons, in the present work, the characteristics of Laves phase and M23C6, in particular the volume fraction, coarsening rate, and precipitation strengthening factor, in newly designed alloys are computationally compared with those of existing Co-containing creep steels. The binary analyses of Co–M balance show that the Co–W levels are highly coupled for creep steels strengthened by Laves phase deposits and W can be used to partially replace Co to yield the same precipitation strengthening. For the M23C6 strengthened alloys, irrespective of the Cr level, a high Co concentration is predicted to be necessary for a high creep resistance. @en

The high performance of Ni single crystal superalloys during high temperature low stress creep service, is intrinsically determined by the combined effects of microstructural evolution and the dislocation behaviour. In the field of the evolution of dislocation network, two main recovery mechanism based on dislocation migration dominate the process. One is superdislocations shearing into γ’ rafts through a two-superpartials-assisted approach. Another is the compact dislocations migrating along γ/γ′ interface. These two mechanisms are similarly climb-rate-controlled process. In this work, a model for the minimum creep rate based on thermodynamic and kinetic calculations and using an existing detailed dislocation dynamics model has been built by taking the dislocation migration behaviours as well as the rafted microstructure into consideration, which can well reproduce the ([100] tensile) creep properties of existing Ni superalloy grades, without the need to make the dislocation parameter values composition dependent.@en

In this study, the long term creep strength behavior of commercial heat resistant martensitic/ferritic steels with Cr levels ranging from 1 to 15 wt% is analyzed by linking their computed equilibrium compositions to their creep properties. At lower Cr levels, the calculated strength due to precipitation hardening agrees well with the experimental results. At high chromium levels and longer exposure times, an accelerated strength loss due to the formation of Z-phase precipitates has been reported. The accelerated strength loss is computationally analyzed and a correlation between accelerated strength loss and Z-phase formation is confirmed. A study is made to explore the option of adjusting the chemical composition of existing high-chromium steels to reduce the driving force for Z-phase formation. However, no proper composition ranges are found which combine a high Cr concentration with a significantly lower driving force for Z-phase formation.@en

The development in computational simulation techniques has brought significant progress in the realization of computational alloy design. The advantages are most significant when developing novel materials of which the research & development cycles are particularly time and energy (and hence cost) consuming, such as high-temperature alloys. In our former research, a computational alloy design approach coupling thermodynamics, kinetics, metal physics and genetic algorithm has been developed. By applying this new approach, novel heat resistant steels have been successfully designed with different microstructural features, which manage to nicely outperform existing commercial alloys. In this thesis, we follow the same approach while more focus has been given on adjusting the alloying level of different elements to solve specific issues, such as the high cost issue caused by a high Cobalt level, and the high microstructural instability caused by a high Chromium concentration. Extended application has been made to design novel heat resistant steels by introducing the concept of self-healing mechanisms. The creep damage (grain boundary cavities) of newly-developed steels during service are expected to be automatically filled by the special-designed Laves phase of which their formation kinetics was adjusted.@en

In this work, we combine a generic alloy-by-design model with a novel concept, the nucleation barrier for the formation of Laves phase to fill the creep cavities, in order to develop multi-component creep resistant steels with kinetically tuned self-healing behaviour. In the model the high-temperature long-term strength is estimated by integrating precipitation strengthening due to M23C6 carbides and solid solution strengthening, while the optimized compositional solutions are determined by employing the coupled thermodynamic and kinetic principles. W-containing Laves phase herein is selected as the self-healing agent to autonomously fill the grain boundary cavities, so as to prolong the creep lifetime. To achieve the effective healing reaction, the nucleation time for Laves precipitates are expected to coincide simultaneously with which creep cavities start to form or reach a healable size. Using experimental data from literature, an empirical relationship to estimate the incubation time for Laves phase formation has been constructed, from which the thermodynamic driving force for onset of precipitation as a function of temperature and intended precipitate nucleation time was derived. Three sample alloys have been selected among the desirable solutions, which are predicted to have the same strength but widely different Laves phase nucleation times. The calculations are also performed for different use temperatures to explore the compatibility between high temperature strength and timely cavity filling behaviour. In its current form the model is not expected to yield the truly optimal composition but to demonstrate how the kinetics of the healing reaction can affect the predicted optimal alloy compositions.@en

The degradation of creep resistance in Ni-based single-crystal superalloys is essentially ascribed to their microstructural evolution. Yet there is a lack of work that manages to predict (even qualitatively) the effect of alloying element concentrations on the rate of microstructural degradation. In this research, a computational model is presented to connect the rafting kinetics of Ni superalloys to their chemical composition by combining thermodynamics calculation and a modified microstructural model. To simulate the evolution of key microstructural parameters during creep, the isotropic coarsening rate and γ/γ′ misfit stress are defined as composition-related parameters, and the effect of service temperature, time, and applied stress are taken into consideration. Two commercial superalloys, for which the kinetics of the rafting process are selected as the reference alloys, and the corresponding microstructural parameters are simulated and compared with experimental observations reported in the literature. The results confirm that our physical model not requiring any fitting parameters manages to predict (semiquantitatively) the microstructural parameters for different service conditions, as well as the effects of alloying element concentrations. The model can contribute to the computational design of new Ni-based superalloys.@en