Basics and Methods
New algorithms for the calculation of multicomponent, multiphase stable phase diagrams were developed [04Cha, 01Che], forming the basis for the second-generation thermodynamic software package Pandat 3a). In contrast to first-generation software, Pandat does not require any user knowledge about the phase equilibria or the setting of starting points; these may be very hard to guess even for experienced users in the case of complex multicomponent systems and/or those with ordering or demixing effects.
A key feature of the own methodology is to combine various experimental tech-niques and thermodynamic modeling to generate a consistent and comprehensive pic-ture of thermodynamics and constitution of multicomponent inorganic systems. Using and furthering the tool of Computational Thermochemistry this knowledge is then ap-plied to materials development and process optimization as exemplified above. If appli-cable, the methods are complemented by detailed crystal structure analysis [01Kev1] or electrical materials properties [98Che].
- [04Cha] Y. Austin Chang, Shuanglin Chen, Fan Zhang, Xinyan Yan, Fanyou Xie , Rai-ner Schmid-Fetzer, W. Alan Oates: Phase Diagram Calculation: Past, Present and Future. Progr. Mater. Science, 49 (2004) 313-345
- [01Che] S.-L. Chen, S. Daniel, F. Zhang, Y. A. Chang, W. A. Oates, R. Schmid-Fetzer: On the Calculation of Multicomponent Stable Phase Diagrams. J. Phase Equi-libria, 22, 373-378 (2001)
- [01Kev1] D. Kevorkov, J. Gröbner, R. Schmid Fetzer: The Al Li Si system, Part 1: A new structure type Li8Al3Si5 and the ternary solid state phase equilibria. J. Solid State Chem., 156, 500-505 (2001)
- [98Che] Q. Chen, M. Hillert, B. Sundman, W.A. Oates, S.G. Fries and R. Schmid-Fetzer: Phase equilibria, defect chemistry and semiconducting properties of CdTe(s) - thermodynamic modeling. J. Electron. Mater., 27, 961-971 (1998)