Equilibrium assemblages and Phase Diagrams Christian de Capitani

Equilibrium assemblages and Phase Diagrams Christian de Capitani

Equilibrium assemblages and Phase Diagrams Christian de Capitani With the help of: (chronologically) What is the Theriak-Domino Software? Petrogenetic grid > < equilibrium assemblage diagram Some applications It is with tremendous ill grace that I grudgingly acknowledge the contribution of a few other people. (Hugh Grant, 1995) Tom Brown Hugh Greenwood Rob Berman Marcus Kirschen Christian Meyre Thorsten Nagel Konstantin Petrakakis Philipp Hunziker

Romain Bousquet Fred Gaidies Doug Tinkham What is the Theriak-Domino Software? The THERIAK-DOMINO Software is a program collection to calculate and plot thermodynamic functions, equilibrium assemblages and equilibrium assemblage diagrams: Theriak: stable mineral assemblage and phase compositions for a given bulk composition at specified P,T conditions. Domino: - equilibrium assemblage diagrams (P, T, a, ln(a)) - Pseudo-binary or pseudo-ternary phase diagrams - isopleths, density, volume or modal distributions - and more Therbin,Therter: binary and ternary phase diagrams Thalia,Thermo: thermodynamic functions (T, P or composition) Guzzler, Explot, Makemap, Plotxy: transform graphics information to postscript files

What is the aim of thermodynamic modeling? Nature Experiments, Theory Nature Experiments, Theory Nature Models, Software Experiments, Theory

Database Nature Models, Software Experiments, Theory Software Theriak-Domino Database Nature Models, Software Experiments, Theory

Database Software Theriak-Domino Prediction Nature Models, Software Experiments, Theory Database Software Theriak-Domino

Prediction Petrogenetic grids: Focus on reactions 1. System (eg. K2O-MgO-Al2O3-SiO2-H2O) 2. Choose phases (eg. for pelites: Qz, Sil, And, Ky, Stau, Alm, Grs, Py, etc.) 3. Calculate all reactions 4. Schreinemakers Petrogenetic grids: Focus on reactions P-T phase diagram showing the experimental results of Koziol and Newton (1988), and the equilibrium curve for reaction (2737). Open triangles indicate runs in which An grew, closed triangles indicate runs in which Grs + Ky + Qtz grew, and half-filled triangles

indicate no significant reaction. The univariant equilibrium curve is a best-fit regression of the data brackets. The line at 650oC is Koziol and Newtons estimate of the reaction location based on reactions involving zoisite. The shaded area is the uncertainty envelope. After Koziol and Newton (1988) Amer. Mineral., 73, 216-233 Petrogenetic grids: Focus on reactions K2O-MgO-Al2O3-SiO2-H2O K2O-FeO-MgO-Al2O3-SiO2-H2O P-T grid for pelites, after Spear and Cheney (1989). (inF. Spear (1993): Metamorphic Phase Equilibria and Pressure-Temperature-Time Paths.

Petrogenetic grids: Focus on reactions K2O-Na2O-CaO-FeO-MgO-Al2O3-SiO2-H2O 85 possible phases: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17

18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 AKERMANITE 33 ANTIGORITE 34

BRUCITE 35 CHRYSOTILE 36 DIASPORE 37 GEHLENITE 38 HEMATITE 39 HERCYNITE 40 KALSILITE 41 KAOLINITE 42 LAWSONITE 43 ALEUCITE 44

BLEUCITE 45 LIME 46 MAGNETITE 47 MERWINITE 48 MONTICELLITE 49 NEPHELINE 50 PERICLASE 51 PREHNITE 52 PYROPHYLLITE 53 SPINEL 54 TALC 55

WOLLASTONITE 56 PSEUDOWOLLASTONI 57 HEULANDITE 58 LAUMONTITE 59 STILBITE 60 WAIRAKITE 61 PUMPELLYITE2 62 A-QUARTZ 63 B-QUARTZ 64 COESITE CORUNDUM ALPHA CRISTOBALITE

BETA CRISTOBALITE LOW TRIDYMITE HIGH TRIDYMITE ANDALUSITE KYANITE SILLIMANITE FAYALITE FORSTERITE GROSSULAR 65 CA-AL PYROXENE PYROPE 66 CLINOCHLORE ALMANDINE 67 DAPHNITE ALBITE 68 AMESITE K-FELDSPAR 69 CORDIERITE(DRY)

ANORTHITE 70 FE_CORDIERITE ANNITE 71 MGCTD PHLOGOPITE 72 FECTD MARGARITE 73 ZOISITE MUSCOVITE 74 CLINOZOISITE CELADONITE 75 EPIDOTE FE-CELADONITE 76 ANTHOPHYLLITE PARAGONITE 77 TREMOLITE FE-STAUROLITE 78

FETREMOLITE MG-STAUROLITE 79 TSCHERMAKITE ORTHOENSTATITE 80 PARGASITE PROTOENSTATITE 81 FEPARGASITE FERROSILITE82 GLAUCOPHANE DIOPSIDE 83 STEAM JADEITE 84 OXYGEN HEDENBERGITE 85

HYDROGEN 4.1171011 reactions(maximum) Equilibrium assemblage diagrams: Focus on equilibria Composition Obere Tiefenstufe Al allein Fe + Al Mg allein Mg + Al Mg + Ca Ca + Al Na + Al Mangel Na + Fe Ka + Al K + Fe +

Ti . . . . . . . . . . . . . . . . .

. . Mg . . . . . . . . . . . . . Untere Tiefenstufe . .

. . . . . Disthen Chloritoid, Granat Antigorit Chlorit Hornblende Zoisit, Epidot Albit, bei Si-Mangel Disthen, Sillimanit Almandin Rhomb. Pyroxene; bei Si-Mangel Olivin Pyrop, Cordierit Diopsid, Omphacit Anorthitreicher Plagioklas

Albitsubstanz im Plagioklas, bei Si- . . . . Glaukophan Na-Hornblenden Muscovit . Biotit . meist mit Ca und Si als Titanit Na Al -Verbindung im Omphacit girin als Beimischung im Omphacit Kalifeldspat Biotit Rutil

Temperature F. Becke: ber Mineralbestand und Struktur der kristallinen Schiefer. Comptes Rendus IX. Congrs gol. internat. de Vienne 1903 Most people would sooner die than think; in fact, they do so. (Bertrand Russell) Equilibrium assemblage diagrams: Focus on equilibria Equilibrium assemblage diagrams: Focus on equilibria Equilibrium assemblage diagrams: Focus on equilibria 1. Chemical composition, eg.: 2. Choose phases (eg. for pelites: Qz, Sil, And, Ky, Stau, Alm, Grs, Py, etc.) 3. Calculate all reactions 4. Schreinemakers

equilibrium assemblage diagram SiO2 Al2O3 FeO MgO CaO Na2O K2O H2O 59.58 12.16 4.87 2.79 0.53 1.27 2.69 30.00

Equilibrium assemblage diagrams: Focus on equilibria Example of equilibrium calculation Input bulk composition SiO2 Al2O3 MgO FeO CaO Na2O K2O H2O mols 59.58 12.16 2.79 4.87 0.53 1.27

2.69 30.00 (excess) P and T T = 700 oC P = 10000 Bar Output mols phase composition 2.38 GARNET X(grossular) X(pyrope) X(almandine)

0.038 0.310 0.652 1.82 FSP X(albite) X(K-feldspar) X(anorthite) 0.836 0.022 0.142 6.35 wh_mica

X(muscovite) X( paragonite) X( M-celadonite) X( F-celadonite) 0.717 0.159 0.090 0.034 27.40 Quartz 23.65 Steam Equilibrium assemblage diagrams: Focus on equilibria T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324

Eqiulibrium assemblage Phase Diagrams Equilibrium assemblage diagrams When are the results of a prediction useful? When you learn something Simple problems: Summarize what is known Plan experimental work Test data and solution models Complex problems: Calculations help understand nature Science is like sex: sometimes something useful comes out, but that is not the reason we are doing it. (Richard Feynman) Equilibrium assemblage diagrams When are the results of a prediction useful? When you learn something Simple problems: Summarize what is known Plan experimental work

Test data and solution models Complex problems: Calculations help understand nature When the results are unexpected Did we interpret our observations correctly? Is the thermodynamic data correct? Is the software calculating correctly? Science is like sex: sometimes something useful comes out, but that is not the reason we are doing it. (Richard Feynman) Equilibrium assemblage diagrams When are the results of a prediction useful? When you learn something Simple problems: Summarize what is known Plan experimental work Test data and solution models Complex problems: Calculations help understand nature

When the results are unexpected Did we interpret our observations correctly? Is the thermodynamic data correct? Is the software calculating correctly? When the results are oviously wrong Opportunity to improve the database Fix bugs in the software Science is like sex: sometimes something useful comes out, but that is not the reason we are doing it. (Richard Feynman) Eqiulibrium assemblages and Phase Diagrams Petrogenetic grids >< equilibrium assemblage diagrams

Equilibrium assemblage diagrams: Simple problems Comparision Petrogenetic grid Equilibrium assemblage diagram focus reactions chemical equilibrium calculation input system and choice of phases bulk composition interpretation

may be difficult very easy solution models only activities of some phases needed Thermodynamic properties and activities of all endmembers must be known fixed compositions in input compositions are calculated I don't necessarily agree with everything I say. (Marshall McLuhan)

Equilibrium assemblage diagrams: applications Equilibrium assemblage diagrams: testing databases Bulk composition: SiO2 Diagram: stable assemblages Database from TWQ Database from THERMOCALC coesite coesite -quartz -quartz

quartz cr tr cr melt tr Equilibrium assemblage diagrams: testing databases Bulk composition: SiO2 Diagram: densities [ccm/mol] Database from TWQ Database from THERMOCALC coesite coesite -qtz

quartz -qtz cr tr cr melt tr Equilibrium assemblage diagrams: seismic velocities Physical properties of rocks use for seismic velocities Birchs law (1964) 0.6 GPa Vp Vp

1.0 GPa Vp Vs Vs Velocity (km.s-1) Velocity (km.s-1) 0.2 GPa extended Birchs law Vs Density (g.cm-3)

V=a+bb R. Bousquet, C. de Capitani, D. Arcay, Strasbourg 2006 Density (g.cm-3) Ludwig et al., 1970 Equilibrium assemblage diagrams: seismic velocities Physical properties of rocks use for seismic velocities Pelites MORB density R. Bousquet, C. de Capitani, D. Arcay, Strasbourg 2006 density Gabbro density

Equilibrium assemblage diagrams: understanding rocks 1 mm T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324 Equilibrium assemblage diagrams: understanding rocks T. Nagel, de Capitani and them. M. Frey, Geol., 2002, 20, 309-324 If you cannotC. convince them, confuse (HarryJ.S metamorphic Truman)

Equilibrium assemblage diagrams: understanding rocks T. Nagel, de Capitani and them. M. Frey, Geol., 2002, 20, 309-324 If you cannotC. convince them, confuse (HarryJ.S metamorphic Truman) Equilibrium assemblage diagrams: understanding rocks T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324

Equilibrium assemblage diagrams: understanding rocks TWQ Garnet GARNET (rim) GROSSULAR PYROPE ALMANDINE 0.061 0.209 0.730 BIOTITE PHLOGOPITE ANNITE 0.617

0.383 WHITE MICA PARAGONITE MUSCOVITE 0.128 0.872 FELDSPAR ALBITE K-FELDSPAR ANORTHITE 0.760 0.018 0.222 STAUROLITE FE-STAUROLITE 0.906

MG-STAUROLITE 0.094 T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324 Equilibrium assemblage diagrams: understanding rocks T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324 Equilibrium assemblage diagrams: understanding rocks T. Nagel, C. de Capitani and M. Frey, J. metamorphic Geol., 2002, 20, 309-324 Equilibrium assemblage diagrams: understanding rocks Equilibrium assemblage diagrams: Final remarks Equilibrium calculations (THERIAK etc.) are powerful tools to visualize the implications of databases help understanding natural processes help to develop new eqations of state and solution models help planning experimental work

A conclusion is simply the place where someone got tired of thinking. (Arthur Block) Equilibrium assemblage diagrams: Final remarks Equilibrium calculations (THERIAK etc.) are powerful tools to visualize the implications of databases help understanding natural processes help to develop new eqations of state and solution models help planning experimental work Difficulties for beginners software is a black box low rate of succes (You get what you asked for but it may not what you wanted).

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