Papers by Keyword: DICTRA

Abstract: The processing window is important for the semisolid processability of alloys. This study focusses on the kinetics of diffusion. It compares prediction of fraction liquid versus temperature taking into account both thermodynamic and kinetics, with experimental results from Differential Scanning Calorimetry (DSC) and Single Pan Scanning Calorimetry (SPSC). SPSC is a novel technique with an order of magnitude higher accuracy than DSC. A range of Al-Si binary alloys has been investigated. The studies reveal that the simulation results predicted by DICTRA (DIffusion-Controlled TRAnsformations) show the same pattern with experimental results in the relationship of fraction liquid-temperature. However, the SPSC results are closer to the prediction results than DSC curves even with the relatively large sample size associated with SPSC. This is potentially a significant result as conventionally one of the difficulties is predicting the liquid fraction versus temperature for the heating of a billet for semi-solid processing. DSC results are known to be unrepresentative because the heating rates which can be achieved in DSC are much lower than those in induction heating. In addition, the DSC results are dependent on sample size and heating rate. The long term aim is to gain confidence in prediction with software packages which will reduce trial and error.

Abstract: Abstract: The atomic mobilities for impurity diffusion of Al, Au, Co, Cu, Mn, Mo, Nb, Ni, Pt, Sn and Zn in fcc Fe have been critically assessed based on the experimental diffusion coefficient data available in the literature. The impurity diffusion coefficients calculated from the atomic mobilities agree reasonably well with the reliable experimental data. This work provides a helpful guidance for the establishment of a general Fe-based mobility database to design new Fe-based alloys for practical purposes.

Abstract: This paper presents a brief review, followed by some new results from recent diffusion simulations in Ni-base superalloy systems, performed by means of a thermodynamic and kinetic modeling approach as taken in the commercial finite-difference code DICTRA. The DICTRA code solves the multi-component diffusion equations, combining assessed thermodynamic and kinetic data in order to determine the full composition dependent interdiffusion matrix. The link between fundamental physics based models and critically assessed data allows simulations to be performed with realistic conditions on alloys of practical importance. Emphasis in this paper is on modeling and simulation of interdiffusion occurring between NiAl coatings and Ni-base superalloy substrates. For this purpose we have used the so-called homogenization approach to diffusion in multi-phase systems, recently implemented into the DICTRA software. The simulation results have been validated against experimental data and the agreement is very satisfactory given the complexity of the problem.

Abstract: The precipitation of brittle so-called TCP-phases is critical for the application of Re-containing single crystal superalloys. In this work a fully multicomponent precipitation model is presented, which is capable of simulating the precipitation process of the TCP-phases in superalloys considering complex precipitation sequences with several metastable phases. The model is coupled to multicomponent thermodynamic CALPHAD calculations and relies on multicomponent diffusion models based on the TC-API interface of the software DICTRA. The required mobility database has been newly developed and covers all relevant alloying elements of the Ni-base superalloys including rhenium (Re) and ruthenium (Ru). It is well known that adding Ru strongly reduces TCP-phase precipitation. Based on the developed precipitation model, possible mechanisms are investigated to explain this effect and it is concluded that Ru mostly influences the nucleation rate by a combined influence on interface energy, “reverse partitioning” and γ’-phase fraction.

Abstract: The Thermo-Calc and DICTRA software/database/programming-interface packages, through many successful applications in the fields of Computational Thermodynamics and Kinetics, have tremendously contributed to quantitative conceptual design and processing of various advanced materials. Materials scientists and engineers can efficiently apply such unique and comprehensive tools in calculating material properties, predicting material structures and simulating material processes, which are of wide-ranging industrial and academic importance.

Abstract: Interdiffusion at the interface between a Co-36.5Ni-17.5Cr-8Al-0.5Y, MCrAlY coating and the underlying IN738 superalloy was studied in a large matrix of specimens isothermally heat treated for up to 12,000 hours at temperatures 875°C, 925°C or 950°C. Modelled results using the finite difference software DICTRA was compared with experimental average composition profiles measured across the interface using a new experimental approach.

Abstract: Thermodynamic and kinetic data are generally essential for quantitative modeling of materials processing, structure, and property. Thermo-Calc program interfaces, including TQ, TCAPI, and TC MATLAB Toolbox, provides a hierarchy of APIs for application programmers to access thermodynamic and kinetic data via the kernel of Thermo-Calc and DICTRA, the most widely used software and database system for multi-component phase equilibrium and phase transformation calculations. With these program interfaces, variation of thermodynamic and kinetic properties can be directly obtained in real time as the local temperature, pressure, or composition changes. The structure and usage of the Thermo-Calc program interfaces will be introduced in this article. Successful application examples will be illustrated.