Phase diagram software

Common approaches for the tailoring of nonmetallic (ceramic) materials properties involve topochemical methods (those where the crystal structure remains largely unaffected) and the preparation of phases in which one or more sublattices are alloyed. In principle, such materials are within the realm of CALPHAD. On the other hand, as has already been stated, extrapolation does not really aid the discovery of new or novel phases, with unique crystal structures. Furthermore, assessed thermochemical data for the vast majority of ceramic systems, particularly transition metal compounds, are presently not available in commercial databases for use with phase diagram software. This does not necessarily preclude the use of the CALPHAD method on these systems However, it does require the user to carry out their own thermodynamic assessments of the (n — 1 )th-order subsystems and to import that data into a database for extrapolation to nth-order systems, which is not a trivial task. 

Figure 5.1 was kindly provided by Dr. Gerhard Goldbeck-Wood from Accelrys, Inc. Equation 5.7 is proposed in the user documentation of the Phase Diagram software module of Accelrys, Inc. A slightly simpler version of this equation (without the d3-T term) was proposed, and its use was illustrated with several examples, by C. Qian, S. J. Mumby and B. E. Eichinger, Macromolecules, 24, 1655-1661 (1991). 

Pandat software package and applications (Chen et al. 1993). Pandat is a software package for multi-component phase diagram calculations. Given a set of thermodynamic parameters for all phases in a system and a set of user constraints, Pandat automatically calculates the stable phase diagram without... 

TriDraw Hualde Phase Diagrams www.geol.uni-erlangen.de/html/software/... 

The EOS models are adaptable for mixtures of arbitrary complexity, with number and types of components only limited by hardware. Model runs with mixtures of over 100 components have been tested, and are perfectly feasible. Implemented within the software are four equations of state additional equations of state can easily be added. Also implemented are G models and mixture viscosities. Finally, the EOS models provide liquid- vapour flash calculations, liquid-liquid flash (designed for petroleum-aqueous solutions) and the generation of phase diagrams. 

H. Okamoto (2000) Desk Handbook - Phase Diagrams for Binary Alloys, ASM International, ISBN 0 87170 682 2. Outokumpu (2010) HSC Chemistry for Windows. Chemical Reaction and Equilibrium Software with Extensive Thermochemical Database, Version 4.1, ISBN 952 9507 05 0. 

Mg-Fe phase diagram calculated with the Pandat software [13] (BCC = body centred cubic, HCP = hexagonal close packed). 

All relevant thermodynamic and phase diagram data in the CaO-FetO-CaF2 system were critically reviewed. One set of model parameters describing the Gibbs energy of all phases has been obtained as a result of critical evaluation of the available data and optimization of the model parameters. The Modified Quasichemical Model was used to describe the interactions in the liquid phase. All calculations were performed using the FactSage thermochemical software. 

C. W. Bale, E. Belisle, P. Chartrand, S. A. Decterov, G. Eriksson, K. Hack, I. H. Jung, Y. B. Kang, J. Melancon, A. D. Pelton, C. Robelin, and S. Petersen, "FactSage fliermochemical software and databases - recent developments," CALPHAD Comput. Coupling Phase Diagrams Thermochem., 33(2) (2009), 295-311. 

The software provided with the volumes can calculate the printed phase diagrams but it also has some additional capabilities. 

Unfortunately all software has errors. If you find a problem with the software please provide details by sending an email to info thermocalc.se. Please provide the minimum number of actions needed to reproduce the error. If you would like to suggest an additional feature send an email to the same address. One known problem may occur in the calculation of metastable phase diagrams where there may be a miscibility gap. 

Fig. 3 Phase Diagram CaO-FeO at 800 C calculated using FactSage software employing Databases FACTPS and FToxid...

The basis of chromatography is in the differential migration of chemicals injected into a column. The carrier fluid takes the solutes through the bed used for elution (mobile phase). The bed is the stationary phase. Based on mobility, the retention-time detectors identify the fast and slow-moving molecules. Based on internal or external standards with defined concentration, all unknown molecules are calculated in a developed method by software. GC columns are installed in an oven which operates at a specified temperature. A diagram of an oven with GC column is shown in Figure 7.16. 

Quasiternary diagrams, though powerful, are often laborious to produce, since several different diagrams are needed for a given set of analytical data in order to draw chemical conclusions on the phases present in ash or agglomerates. We have therefore constructed a special software, that contains several tools for a detailed examination of the data. 

The successive spectra of the compounds eluted with the mobile phase are recorded continuously and stored in the memory of the instrument, to be treated later using appropriate software. Often spectacular chromatograms can be obtained (Figure 3.20). The ability to record thousands of spectra during a single analysis increases the potential of these detectors systems. A topographic representation of the separation can be conducted, A = f(Xt) (iso-absorption diagrams). 

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