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==Future Developments ==
==Future Developments ==


There is still a gap between ab-initio methods<ref>P. Turchi AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS https://e-reports-ext.llnl.gov/pdf/306920.pdf</ref> and operative computational thermodynamics databases; in the past, a simplified approach introduce by the early works of Larry Kaufman, based on [[Miedema's Model]] was employed to check the correctness of even the simplest binary systems. But the challenge is to make the two communities related to [[Solid State Physics]] and [[Materials Science]] talk and work together,<ref>J. A. Alonso and N. H. March Electrons in Metals and Alloys http://www.sciencedirect.com/science/book/9780120536207{{pn|date=April 2017}}</ref> like it has been since the beginning years.<ref>https://www.elsevier.com/books/proceedings-of-the-international-symposium-on-thermodynamics-of-alloys/miedema/978-1-4832-2782-5{{full|date=April 2017}}{{pn|date=April 2017}}</ref> Promising results from ab-initio [[quantum mechanics]] molecular simulation packages like VASP - [[Vienna Ab initio Simulation Package]] are readily integrated in thermodynamic databases with approaches like Zentool.<ref>http://zengen.cnrs.fr/manual.pdf{{full|date=April 2017}}</ref>
There is still a gap between ab-initio methods<ref>P. Turchi AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS https://e-reports-ext.llnl.gov/pdf/306920.pdf</ref> and operative computational thermodynamics databases; in the past, a simplified approach introduce by the early works of [[Larry Kaufman]], based on [[Miedema's Model]] was employed to check the correctness of even the simplest [[binary systems]]. But the challenge is to make the two communities related to [[Solid State Physics]] and [[Materials Science]] talk and work together,<ref>J. A. Alonso and N. H. March Electrons in Metals and Alloys http://www.sciencedirect.com/science/book/9780120536207{{pn|date=April 2017}}</ref> like it has been since the beginning years.<ref>https://www.elsevier.com/books/proceedings-of-the-international-symposium-on-thermodynamics-of-alloys/miedema/978-1-4832-2782-5{{full|date=April 2017}}{{pn|date=April 2017}}</ref> Promising results from ab-initio [[quantum mechanics]] molecular simulation packages like VASP - [[Vienna Ab initio Simulation Package]] are readily integrated in thermodynamic databases with approaches like Zentool.<ref>http://zengen.cnrs.fr/manual.pdf{{full|date=April 2017}}</ref>


==See also==
==See also==

Revision as of 02:29, 5 July 2017

Computational thermodynamics is the use of computers in the solving and simulation of thermodynamic problems specific to materials science, particularly used in the construction of phase diagrams. Nowadays, there are several open and commercial programs to perform these operations, as listed in the External links. The concept of the technique is minimization of Gibbs free energy of the system; the success of the method is not only due to properly measuring thermodynamic properties, such as those in the List of thermodynamic properties, but also on the extrapolation of the properties of metastable allotropes ( see Allotropy ) of the Chemical elements.

History

The computational modelling of metal based phase diagrams, which dates back the beginning of the previous century mainly by Johannes van Laar and to the modelling of regular solutions, has evolved in more recent years to the CALPHAD (CALculation of PHAse Diagrams) has been pioneered by American metallurgist Larry Kaufman beginning around 70s.[1][2][3]

Current state

Currently, Computational Thermodynamics may be considered as a part of Materials Informatics and a cornerstone of Materials Genome project and concepts. The de facto state of many computational thermodynamics concepts and software refers to the activities of the SGTE Group, a consortium devoted to the development of thermodynamic databases; the open elements database is freely available[4] based on the paper by Dinsdale.[5] This so-called "unary" system, proves to be a common basis for the development of binary or multiple systems. Recent Calphad papers and meetings states the importance of the "inverted pyramid" concept:[6] if something is wrong with the unaries then the whole "pyramid" ruins. The mere extension of current approach - limited to temperatures above room temperature - proves to be a complex task.[7] PyCalpahd, a Python library is available to make simple computational thermodynamics calculation using open source code.[needs context][8] Application of Calphad to high pressure in some important applications which are not restricted to one-side of Materials Science such as the Fe-C system,[9] confirms experimental results by means of computational thermodynamic calculations of phase relations in the Fe–C system at high pressure. Zhang et al considered viscosity and other physical parameters which are beyond the domain of thermodynamics.[10]

Future Developments

There is still a gap between ab-initio methods[11] and operative computational thermodynamics databases; in the past, a simplified approach introduce by the early works of Larry Kaufman, based on Miedema's Model was employed to check the correctness of even the simplest binary systems. But the challenge is to make the two communities related to Solid State Physics and Materials Science talk and work together,[12] like it has been since the beginning years.[13] Promising results from ab-initio quantum mechanics molecular simulation packages like VASP - Vienna Ab initio Simulation Package are readily integrated in thermodynamic databases with approaches like Zentool.[14]

See also

References

  1. ^ L Kaufman and H Bernstein, Computer Calculation of Phase Diagrams, Academic Press N Y (1970) ISBN 0-12-402050-X[page needed]
  2. ^ N Saunders and P Miodownik, Calphad, Pergamon Materials Series, Vol 1 Ed. R W Cahn (1998) ISBN 0-08-042129-6[page needed]
  3. ^ H L Lukas, S G Fries and B Sundman, Computational Thermodynamics, the Calphad Method, Cambridge University Press (2007) ISBN 0-521-86811-4[page needed]
  4. ^ http://www.crct.polymtl.ca/sgte/unary50.tdb[full citation needed]
  5. ^ Dinsdale, A.T. (1991). "SGTE data for pure elements". Calphad. 15 (4): 317–425. doi:10.1016/0364-5916(91)90030-N.
  6. ^ http://web.micress.de/ICMEg1/presentations_pdfs/Hallstedt.pdf[full citation needed]
  7. ^ http://thermocalc.micress.de/proceedings/proceedings2015/tc2015_tumminello_public.pdf[full citation needed]
  8. ^ Otis, Richard; Liu, Zi-Kui (2017). "Pycalphad: CALPHAD-based Computational Thermodynamics in Python". Journal of Open Research Software. 5. doi:10.5334/jors.140.{{cite journal}}: CS1 maint: unflagged free DOI (link)
  9. ^ Fei, Yingwei; Brosh, Eli (2014). "Experimental study and thermodynamic calculations of phase relations in the Fe–C system at high pressure". Earth and Planetary Science Letters. 408: 155–62. Bibcode:2014E&PSL.408..155F. doi:10.1016/j.epsl.2014.09.044.
  10. ^ Zhang, Fan; Du, Yong; Liu, Shuhong; Jie, Wanqi (2015). "Modeling of the viscosity in the AL–Cu–Mg–Si system: Database construction". Calphad. 49: 79–86. doi:10.1016/j.calphad.2015.04.001.
  11. ^ P. Turchi AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS https://e-reports-ext.llnl.gov/pdf/306920.pdf
  12. ^ J. A. Alonso and N. H. March Electrons in Metals and Alloys http://www.sciencedirect.com/science/book/9780120536207[page needed]
  13. ^ https://www.elsevier.com/books/proceedings-of-the-international-symposium-on-thermodynamics-of-alloys/miedema/978-1-4832-2782-5[full citation needed][page needed]
  14. ^ http://zengen.cnrs.fr/manual.pdf[full citation needed]

University Courses on Computational Thermodynamics

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