Computational thermodynamics

The computational modeling of metal-based phase diagrams, which dates back to the beginning of the previous century mainly by Johannes van Laar and to the modeling of regular solutions, has evolved in more recent years to the CALPHAD (CALculation of PHAse Diagrams).{{Cite book|url=https://books.google.com/books?id=0ZDuCAAAQBAJ&q=saxena+Thermodynamic+Data+on+Oxides+and+Silicates,+Springer,+New+York+(1993)|title=Thermodynamic Data, Models, and Phase Diagrams in Multicomponent Oxide Systems: An Assessment for Materials and Planetary Scientists Based on Calorimetric, Volumetric and Phase Equilibrium Data|last1=Fabrichnaya|first1=Olga|last2=Saxena|first2=Surendra K.|last3=Richet|first3=Pascal|last4=Westrum|first4=Edgar F.|date=2013-03-14|publisher=Springer Science & Business Media|isbn=9783662105047|language=en}} This has been pioneered by American metallurgist Larry Kaufman since the 1970s.L Kaufman and H Bernstein, Computer Calculation of Phase Diagrams, Academic Press N Y (1970) {{ISBN|0-12-402050-X}}{{page needed|date=April 2017}}N Saunders and P Miodownik, Calphad, Pergamon Materials Series, Vol 1 Ed. R W Cahn (1998) {{ISBN|0-08-042129-6}}{{page needed|date=April 2017}}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|date=April 2017}}

Computational thermodynamics may be considered a part of materials informatics and is a cornerstone of the concepts behind the materials genome project. While crystallographic databases are used mainly as a reference source, thermodynamic databases represent one of the earliest examples of informatics, as these databases were integrated into thermochemical computations to map phase stability in binary and ternary alloys.{{Cite book |title=Thermodynamic Data on Oxides and Silicates : an Assessed Data Set Based on Thermochemistry and High Pressure Phase Equilibrium|last=K.|first=Saxena, Surendra|date=1993|publisher=Springer Berlin Heidelberg|others=Chatterjee, Nilanjan., Fei, Yingwei., Shen, Guoyin.|isbn=9783642783326|location=Berlin, Heidelberg|oclc=840299125}} Many concepts and software used in computational thermodynamics are credited to the SGTE Group, a consortium devoted to the development of thermodynamic databases; the open elements database is freely availablehttp://www.crct.polymtl.ca/sgte/unary50.tdb{{full citation needed|date=April 2017}}{{Dead link|date=July 2020 |bot=InternetArchiveBot |fix-attempted=yes }} based on the paper by Dinsdale.{{cite journal |doi=10.1016/0364-5916(91)90030-N |title=SGTE data for pure elements |journal=Calphad |volume=15 |issue=4 |pages=317–425 |year=1991 |last1=Dinsdale |first1=A.T. }} This so-called "unary" system proves to be a common basis for the development of binary and multiple systems and is used by both commercial and open software in this field.

However, as stated in recent{{When|date=December 2017}} CALPHAD papers and meetings, such a Dinsdale/SGTE database will likely need to be corrected over time despite the utility in keeping a common base. In this case, most published assessments will likely have to be revised, similarly to rebuilding a house due to a severely broken foundation. This concept has also been depicted as an "inverted pyramid."{{Cite web | url=http://web.micress.de/ICMEg1/presentations_pdfs/Hallstedt.pdf |title = MICRESS® - the MICRostructure Evolution Simulation Software}} Merely extending the current approach (limited to temperatures above room temperature) is a complex task.{{cite web | url=http://thermocalc.micress.de/proceedings/proceedings2015/tc2015_tumminello_public.pdf | title=Computational Materials Engineering }} PyCalphad, a Python library, was designed to facilitate simple computational thermodynamics calculation using open source code.{{cite journal |doi=10.5334/jors.140 |title=Pycalphad: CALPHAD-based Computational Thermodynamics in Python |journal=Journal of Open Research Software |volume=5 |year=2017 |last1=Otis |first1=Richard |last2=Liu |first2=Zi-Kui |page=1 |doi-access=free }} In complex systems, computational methods such as CALPHAD are employed to model thermodynamic properties for each phase and simulate multicomponent phase behavior.{{Cite book |title=Computational thermodynamics : the CALPHAD method|last=L.|first=Lukas, H.|date=2007|publisher=Cambridge University Press|others=Fries, Suzana G., Sundman, Bo.|isbn=978-0521868112|location=Cambridge|oclc=663969016}} The application of CALPHAD to high pressures in some important applications, which are not restricted to one side of materials science like the Fe-C system,{{cite journal |doi=10.1016/j.epsl.2014.09.044 |title=Experimental study and thermodynamic calculations of phase relations in the Fe–C system at high pressure |journal=Earth and Planetary Science Letters |volume=408 |pages=155–62 |year=2014 |last1=Fei |first1=Yingwei |last2=Brosh |first2=Eli |bibcode=2014E&PSL.408..155F }} confirms experimental results by using computational thermodynamic calculations of phase relations in the Fe–C system at high pressures. Other scientists even considered viscosity and other physical parameters, which are beyond the domain of thermodynamics.{{cite journal |doi=10.1016/j.calphad.2015.04.001 |title=Modeling of the viscosity in the AL–Cu–Mg–Si system: Database construction |journal=Calphad |volume=49 |pages=79–86 |year=2015 |last1=Zhang |first1=Fan |last2=Du |first2=Yong |last3=Liu |first3=Shuhong |last4=Jie |first4=Wanqi }}

There is still a gap between ab initio methodsP. Turchi AB INITIO AND CALPHAD THERMODYNAMICS OF MATERIALS https://e-reports-ext.llnl.gov/pdf/306920.pdf and operative computational thermodynamics databases. In the past, a simplified approach introduced by the early works of Larry Kaufman, based on Miedema's Model, was employed to check the correctness of even the simplest binary systems. However, relating the two communities to Solid State Physics and Materials Science remains a challenge,J. A. Alonso and N. H. March Electrons in Metals and Alloys http://www.sciencedirect.com/science/book/9780120536207{{page needed|date=April 2017}} as it has been for many years.{{cite book | title=Proceedings of the International Symposium on Thermodynamics of Alloys - 1st Edition | website=elsevier.com| date=1 January 1981 | isbn=978-1-4832-2782-5| url=https://shop.elsevier.com/books/proceedings-of-the-international-symposium-on-thermodynamics-of-alloys/miedema/978-1-4832-2782-5 | access-date=1 July 2023}}{{full citation needed|date=April 2017}}{{page needed|date=April 2017}} Promising results from ab initio quantum mechanics molecular simulation packages like VASP are readily integrated in thermodynamic databases with approaches like Zentool.[http://zengen.cnrs.fr/manual.pdf Manual]zengen.cnrs.fr {{Webarchive|url=https://web.archive.org/web/20160418004757/http://zengen.cnrs.fr/manual.pdf |date=18 April 2016 }}

A relatively easy way to collect data for intermetallic compounds is now possible by using Open Quantum Materials Database. A series of papers focused on the concept of Zentropy has been proposed by prof. Z.K. Liu and his research group has been recently proposed {{Cite journal|url=https://www.sciencedirect.com/science/article/pii/S0364591623000524|title=Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives|first=Zi-Kui|last=Liu|journal=Calphad|year=2023 |volume=82|pages=102580

|via=ScienceDirect|doi=10.1016/j.calphad.2023.102580|arxiv=2301.02132 |s2cid=259138637 }}

• Phase diagram
• Gibbs energy
• Enthalpy of mixing
• Miedema's Model
• Materials Genome
• UNIQUAC
• UNIFAC

{{Reflist}}

• {{cite journal |doi=10.1016/0036-9748(70)90207-3 |title=Computer calculations of multicomponent phase diagrams |journal=Scripta Metallurgica |volume=4 |issue=9 |pages=685–91 |year=1970 |last1=Gaye |first1=Henri |last2=Lupis |first2=C.H.P }}
• [http://www.calphad.org Official CALPHAD website]
• {{cite journal |doi=10.1016/j.calphad.2010.07.005 |title=Gibbs: Phase equilibria and symbolic computation of thermodynamic properties |journal=Calphad |volume=34 |issue=4 |pages=393–404 |year=2010 |last1=Cool |first1=Thomas |last2=Bartol |first2=Alexander |last3=Kasenga |first3=Matthew |last4=Modi |first4=Kunal |last5=García |first5=R. Edwin }}
• [https://nanohub.org/resources/gibbs Python-based libraries for the calculation of phase diagrams and thermodynamic properties]
• [https://web.archive.org/web/20170506094947/http://cpddb.nims.go.jp/index_en.html Computational Phase Diagram Database (CPDDB), binary databases, free access with a registration ]
• [http://www.opencalphad.com/ Open Calphad ]
• [http://www.thermocalc.com/academia/students/ Thermocalc for Students ]
• [http://www.computherm.com/ Pandat (free up to three components) ]
• [http://matcalc.tuwien.ac.at/ Matcalc (free up to three components, open databases available)] {{Webarchive|url=https://web.archive.org/web/20180524220229/http://matcalc.tuwien.ac.at/ |date=24 May 2018 }}
• [http://www.factsage.com/FactSageEdu_Info.htm FactSage Education 7.2]
• [http://www.metallurgy.nist.gov/phase/papers/jom/thermo_model.html Thermodynamic Modeling of Multicomponent Phase Equilibria ]
• [http://www.metallurgy.nist.gov/phase/ NIST]
• [http://www.nonmet.mat.ethz.ch/research/Modelling/Thermodynamic_Modelling Thermodynamic Modeling using the Calphad Method] at ETH Zurich
• [http://melts.ofm-research.org/history.html MELTS Software for thermodynamic modeling of phase equilibria in magmatic systems ]
• [http://www.crct.polymtl.ca/sgte/ SGTE Scientific Group Thermodata Europe ]
• [http://www.eoht.info/page/Larry+Kaufman Larry Kaufman at Hmolpedia]
• {{cite journal |doi=10.1016/j.calphad.2011.08.008 |title=Working with Larry Kaufman: Some thoughts on his 80th birthday |journal=Calphad |volume=36 |pages=iii–iv |year=2012 |last1=Miodownik |first1=Peter }}
• {{cite journal |doi=10.1016/j.scriptamat.2012.12.003 |title=CALPHAD, first and second generation – Birth of the materials genome |journal=Scripta Materialia |volume=70 |pages=3–6 |year=2014 |last1=Kaufman |first1=Larry |last2=Ågren |first2=John }}
• {{cite journal |last1=Kirklin |first1=Scott |last2=Saal |first2=James E. |last3=Meredig |first3=Bryce |last4=Thompson |first4=Alex |last5=Doak |first5=Jeff W. |last6=Aykol |first6=Muratahan |last7=Rühl |first7=Stephan |last8=Wolverton |first8=Chris |title=The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies |journal=npj Computational Materials |date=11 December 2015 |volume=1 |issue=1 |pages=15010 |doi=10.1038/npjcompumats.2015.10 |bibcode=2015npjCM...115010K |doi-access=free }}
• [Open Quantum Materials Database [http://oqmd.org OQMD]]

• [https://www.kth.se/student/kurser/kurs/MH1028?l=en Computational Thermodynamics for Materials Design KTH, Sweden ]
• [https://bulletins.psu.edu/university-course-descriptions/graduate/matse/?1=en MatSE580: Computational Thermodynamics of Materials, Pennsylvania State University, USA]
• [https://is.muni.cz/predmety/predmet.pl?kod=C5305&fakulta=1431&lang=en&obdobi=6666 Computational Thermodynamics University of Brno, Czech Republic]

{{Computational science}}

Category:Computational physics

Category:Materials science