Proposed database development

Proposed database development

Data Management in FactSage Sergei A. Decterov cole Polytechnique de Montral 1 Repository of Thermodynamic and Phase Equilibria Data Should there be one Repository or several Repositories for different types of systems? Organics Alloys Sulfides Oxides Viable Repository Sufficiently large Constantly updated: large amount of data are added Format of Repository

Mandatory fields Recommended fields Possibility to enter data in free format It should be easy for authors to add data 2 Bibliographic Database ID number for each reference Never changes Reference Chemical Abstracts standard Affiliations It is essential to know the lab for data evaluation E-mail For making inquiries Link to the article Abstract Is it possible to have a PDF copy? References and links to related articles Description of the experimental method

Studies of the same system by the same group 3 Bibliographic Database Who cited this article? Science Citation Index accessed through the Web of Science Scopus from Elsevier Google Scholar Microsoft Academic Blog Inquiries sent to the authors and their replies Discussion of data quality Should not be anonymous? Notes and Editorial notes Brief summary of the data made by any user Editorial notes made by database managers Importance 4

Studied Chemical System Elements in alphabetical order For all studied systems and subsystems Search capabilities Search for a particular system Search for a particular system with subsystems System components For example CaO-Al2O3-SiO2 Phases bcc, fcc for alloys Major minerals for oxides (feldspar, olivine, pyroxene, etc.) 5 Keywords Calorimetry Calorimitric measurements

CpHT Cp at high temperature (>298 K) CpLT Cp at low temperature (<298 K) H-H298 Heat content H(T)-H(298) Hm Enthalpy of mixing Hf Enthalpy of formation Trans Enthalpy and Temperature of Fusion/Transformations EMF Gf Act TD Entropy

Isopiestic Isopiestic measurements PO2 Partial Pressure of Oxygen Pgas Partial Pressures (other than oxygen) Ptot Total Vapour Pressure EMF measurements Gibbs energy of formation Partial Gibbs energy and/or Activities Thermodynamic properties Entropy 6 Keywords

PD PE Liquidus Solidus SubSol SlbLim InvPnt MisGap Distrib Fe2/Fe3 Phase Diagram Phase Equilibria Liquidus equilibria Solidus equilibria Subsolidus equilibria Solubility Limit Invariant Points Miscibility Gap Distributions of minor elements among several phases Fe2+/Fe3+ ratios

Str Crystal Structure Data LatPar Lattice Parameters CD Cation Distribution NonSt Nonstoichiometry, defects (vacancies, etc.) Ordering Order-disorder transformations; Short-range ordering Spectr Spectroscopic data 7 Keywords Magn SurfTen Th-Cond Visc Diff

Kin Magnetic properties (Tcurie, Tneel, magnetic moment, etc.) Surface Tension Thermal Conductivity Viscosity Diffusion Kinetic data Vol dV/dP dV/dT High-P Molar Volume or Density Compressibilities, Bulk Modulus

Thermal Expancivities High Pressure data Model Opt Rev Estim Exp Appl Modeling Optimization Review Estimation of Thermodynamic Properties Experimental methods Applications of computational thermodynamics 8 Phase Identification Known structure with atomic coordinates Space Group and Wyckoff Sequence Inorganic Crystal Structure Database from FIZ Karlsruhe (Leibniz Institute for Information Infrastructure) Depends in some space groups on the choice of origin We need to know what phases have related structures

Modeling of several phases as one solution May not tell the whole story Information on crystal structure is incomplete What to store? How to search? 9 Na2O-Al2O3-SiO2 system SiO2 Solid solutions Albite, NaAlSi3O8, end-member of multicomponent feldspar Jadeite, NaAlSi2O6, end-member of multicomponent pyroxene NaAlSiO4based nepheline and carnegieite solid solutions NaAlO2based solid solutions Al2O3 Na2O 10 Na2O-Al2O3-SiO2 system NaAlO2 - SiO2

1800 1600 1526 (1526) Liquid NaAlO2 solid solution (1) - #1196 Weber&Venero'70 - SiO2 - #1210 Schairer&Bowen'56 - #1220 Greig&Barth'38 - L+Carn-#1220 Greig&Barth'38 - L+Neph-#1220 Greig&Barth'38 - Carn-#1220 Greig&Barth'38 - Neph-#1220 Greig&Barth'38 Li q ui d + 1865 (1865) Cr ist

ob a li te 2000 1465 1400 T(C) NaAlO2s.s.(1)+Carnegieite 1274 1254 (1254) 1200 Liquid+ Tridymite NaAlO2 s.s. (1)+Nepheline 1119 (1119) 1165

1061 (1062) 1081 (1068) 1000 Tridymite (SiO2) + High Albite 867 800 600 Nepheline + High Albite (NaAlSi3O8) Quartz (SiO2) + High Albite NaAlO2 solid solution (2) 490 (490) 467 (467) 400 NaAlO2 s.s. (2) + Nepheline S Nepheline + Low Albite

NaAlSi3O8(s) + SiO2(s2) 200 0 .2 .4 .6 .8 1 mole SiO2/(NaAlO2+SiO2) N 11 A Solid Solutions in the NaAlO2-NaAlSiO4 region 12 Feldspar

Composes ~60% of the Earths crust One of the most and best studied silicate solid solutions. The phase transitions are among the most complex CaAl2Si2O8 Anorthite NaAlSi3O8 Albite KAlSi3O8 Orthoclase 13 Feldspar Structure Framework silicate 14 Alkali Feldspar What are the phases? NaAlSi3O8 Albite KAlSi3O8 Orthoclase

15 Alkali Feldspar Most feldspar minerals and samples are metastable: Equilibrium long-range ordering is not reached C2/m C2/m C C NaAlSi3O8 Albite KAlSi3O8 Orthoclase 16 Plagioclase Feldspar CaAl2Si2O8 Anorthite NaAlSi3O8

Albite 17 Plagioclase Feldspar C1 -> I1 phase transition Probably 2nd order Different tetrahedral sequences of Al and Si in albite and anorthite 18 Feldspar Al-Si ordering is very slow. Most experimental measurements are made on metastable samples (not under equilibrium conditions) Normally, disordered phases form first What database do we need? Thermodynamic properties of equilibrium (ordered) feldspars? Thermodynamic properties of metastable (more disordered) feldspars that initially form in phase equilibrium measurements? How can we identify the studied phase? Crystal structure Thermal history of samples 19 Information to Store in the Database

Characterization of Samples Analysis (before and after the experiment) Thermal history Crucibles Atmosphere Unambiguous characterization of the data Store primary experimental data (e.g. EMF rather than recalculated thermodynamic properties) Units (e.g. pressure in bar or atm) Activities, Hf with respect to what phases (and at what T )? Data used to calculate the reported values 1st principles and MD data represent what particular measurable thermodynamic properties and at what conditions? 20 B2O3-SiO2 21 B2O3-SiO2 system The BO1.5 - SiO2 phase diagram 2000 1800 Rockett -1965_Liquid 1600

Rockett -1965_Liq+Sol Slag + Cristobalite Rockett -1965_Solids Pichavant -1978_Liquid 1400 Pichavant -1978_Liq+Sol T(C) Charles -1968 1200 Slag + Tridymite 1000 Slag 800 Slag + Quartz(H) 600

Slag + Quartz(L) 400 B2O3 + Quartz(L) 200 0.0 0.2 0.4 0.6 mole fraction SiO2 22 0.8 1.0 B2O3-SiO2 system o Enthalpy of mixing in the BO 1.5-SiO2 system at 700 C 3 2 1

0 Hmix, kJ/mol -1 -2 -3 -4 0 0.2 0.4 0.6 mole fraction SiO2 Hervig & Navrotsky, 1985 Calculated Shul'ts et al., 1986 (25 C) -5 -6 -7 -8 -9

-10 23 0.8 1 B2O3-SiO2 system Activity of BO1.5 in the BO1.5-SiO2 melts by mass-spectrometry 1 0.9 0.8 0.7 Activity 0.6 0.5 0.4 0.3 0.2 Boike, Hilpert and Muller, 1993 (1202 C) Calculated (1202 C) Ideal Shul'ts et al., 1986 (1315 C) Activity of SiO2

0.1 0 0 0.2 0.4 0.6 mole fraction SiO2 24 0.8 1 B2O3-SiO2 system o lg [P(B 2O3), atm] -3 Partial pressure of B2O3 over the BO1.5-SiO2 melts at 1315 C -4

Calculated Shul'ts et al., 1986 -5 0 0.2 0.4 0.6 mole fraction SiO2 25 0.8 1 B2O3-SiO2 system o Activities of SiO2 and BO1.5 in the BO1.5-SiO2 melts at 1450 C 1 0.9 0.8

0.7 Activity 0.6 0.5 0.4 0.3 0.2 Wang et al., 1996 Calculated Ideal Activity SiO2 0.1 0 0 0.2 0.4 0.6 mole fraction SiO 2 26

0.8 1 Functionality It must be easy to enter data Copy and paste the whole table Plenty of space for headings Impossible to devise a universal set of fields to fill Graphs Any column of a table versus any other column Data from different data sets plotted on the same graph Tables that can be copied and paste into Excel The whole table, not one number at a time 27 Conclusions Very few mandatory fields Search for a particular system Type of data Recommended fields Not really for search, but to remind what is important Enter data in free format Copy and paste Excel tables


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