Abstract
Much of the research, detailed in the chapters ahead, has been carried out on binary systems under isobaric conditions. The investigations have revealed that the thermodynamic mixing properties of the mixed crystalline state comply with a relatively simple thermodynamic model—with three system-dependent parameters. In the text, the model is detailed, and a demonstration is given of its power, which, at the same time, is surprising and outstanding.
Most of this chapter is reproduced with permission from Ref. [1, Chaps. 212 and 213] and Ref. [2, Chaps. 304 and 305]; ©2008 Springer and ©2012 Springer, respectively.
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Appendix: Computer Software Developed at Utrecht University
Appendix: Computer Software Developed at Utrecht University
The development of computer software at Utrecht University goes back to the end 1960s. The source codes of some of the programs were initially written for use on main frame computers and for these programs source code listings are available in the literature. Later, these programs were further developed on personal computers, which had the advantage that user-friendly applications were made. For small enough projects, even software was written for use on pocket calculators. That was not only beneficial for supporting our research but also for teaching purposes. A large variety of software was constructed with application in the field of calorimetry, vapor pressure measurements and phase diagram calculation. For details see [2].
All of the developments are reflected in the software package XiPT. It is written in FreePascal, runs in Linux and Windows operating system environments, and is at present limited to ternary systems. To date, program XiPT is used for the construction of a thermodynamic database for materials relevant to geophysics, aiming at predicting thermophysical and thermochemical properties at the extreme conditions prevailing in planetary mantles.
A free download of a small source code, including a database for geophysically relevant materials, based on the method by Jacobs et al. [11], to calculate thermodynamic properties in pressure-temperature space is found on website https://www.geo.uu.nl/~jacobs/Downloads/. The code is written in FreePascal and ForTran and runs in Linux and Windows operating system environments.
A further interesting and challenging focus, which has been initiated recently, is implementing the developed methods in ‘Open Calphad,’ which is an effort to make thermodynamic computation widely available and accessible to scientists, see https://www.opencalphad.org.
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Oonk, H.A.J., Calvet, T., Jacobs, M.H.G. (2021). Thermodynamics. In: Cuevas-Diarte, M.À., Oonk, H.A.J. (eds) Molecular Mixed Crystals. Physical Chemistry in Action. Springer, Cham. https://doi.org/10.1007/978-3-030-68727-4_3
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