Thermodynamic databases

Thermotech produces a number of databases for use with thermodynamical calculation software packages. They are an integral part of JMatPro and can be used with JMatPro's own thermodynamical calculation engine. The databases can also be used with third party software such as Thermo-Calc.

The databases are used by a wide range of major international companies working in Materials Engineering and Production as well as universities. Their success is firmly based on the capability to work with "real" materials which are multi-component in nature and exhibit complex behaviour.

The following databases are available:


Al-DATA (ver.5) is a comprehensive database for Al-alloys with a proven track record. It contains the following elements:

Al, B, C, Ca, Cr, Cu, Fe, H, La, Mg, Mn, Ni, Sc, Si, Sr, Ti, V, Zn, Zr

with data for the following phases.

Phase list

As well as providing excellent predictions for basic phase equilibria studies for most of the major types of Aluminium alloy it has been highly successful in modelling complex non-equilibrium solidification. It can also be used as a prime source of thermophysical data for input into solidification modelling packages.

The figures underneath show a comparison between experimental and simulated cooling curves for a 356/LM25 alloy using latent heat and fraction solid vs. temp. data obtained from Al-DATA*.

Al Experimental Curve Al Simulated Curve

* J.A.Spittle et al in "Numerical Methods in Thermal Analysis IX", Pineridge Press, 1995, 455.

Mg-DATA (ver.3) is the latest Thermotech database specifically created for use with multi-component Mg-based alloys. It contains the following elements:

Mg, Al, Ca, Ce, Cu, Fe, La, Mn, Nd, Si, Sr, Y, Zn, Zr

with data for the following phases.

Phase list

It is a sister database to Al-DATA and helps provides new insight into phase equilibria behaviour in complex Mg-alloys. Like Al-DATA it is well suited for use in the modelling of non-equilibrium solidification processes.

Fe-DATA (ver.6) is the result of a major database development project undertaken at Thermotech. It has improved capability over previous versions and is characterised by the recent additions of Al, B, P and S. There have also been fundamental model changes to phases such as sigma and mu, and the inclusion of new phases such Ni3Nb and Ni3Ti (often used to harden NiFe-base superalloys). Fe-DATA has been designed to be wholly compatible with the Thermotech Ni- and NiFe-base superalloy databases, which are currently used by many major companies around the world. This compatibility will help expand the composition range of applicability of Fe-DATA with the long term aim of producing a single database that span the full composition range of Ni- and Fe-based alloys The database contains the following elements:

Fe, Al, B, Co, Cr, Cu, Mg, Mn, Mo, Nb, Ni, P, S, Si, Ta, Ti, V, W, C, N, O

with data for the following phases.

Phase list

Following standard Thermotech practice the database has been extensively validated against commercial alloys and results from this process indicate that a high level of accuracy has been achieved. For example, the figures underneath show comparison plots for Austenite percentage in duplex steels and the composition of M6C in high speed steels .

Calculated Austenite Percentage M6C Calculated M6C Fraction

N.Saunders and A.P.Miodownik in "CALPHAD- A Comprehensive Guide", Pergamon Materials Series vol.1,
ed. R. W. Cahn (Pergamon Press, Oxford, 1998)

Ni-DATA (ver.7) is a unique database for the calculation of phase equilibria in Ni-based superalloys. The full database contains the elements:

Ni, Al, Co, Cr, Cu, Fe, Hf, Mn, Mo, Nb, Ru, Re, Si, Ta, Ti, V, W, Zr, B, C, N, O

with data for the following phases.

Phase list

The database sets new standards for accuracy in thermodynamic calculations of multi-component alloys. It can be used for all types of Ni-based or NiFe-based alloys. As part of a validation process extensive comparison has been made with experimental results which demonstrate that this database performs at an accuracy close to that expected of the experimental measurements themselves.

The figures underneath show a phase% plot for a U720 alloy and a comparison between experimental and calculated critical temperatures for a wide variety of alloys.

U720 phase percentage plot Calculated transition temperatures

N. Saunders in "Superalloys 1996" eds. R.Kissinger et al. TMS, Warrendale PA, 1996, p 115

NiFe-Super (ver.5) is a subset of Ni-DATA database specifically created to meet the requirements of dealing with high Fe-containing Ni-based superalloys such as 706 and 718. It contains the following elements.

Ni, Al, Co, Cr, Fe, Mo, Mn, Nb, Si, Ti, Zr, B, C, N

with data for the following phases.

Phase list

NiFe-based superalloys can behave in a more complex fashion than predominantly Ni-based alloys. For example, the hardening mechanism often involves gamma", the metastable form of Ni3Nb. NiFe-Super has proved itself capable of handling these very complex alloys providing excellent answers for both stable and metastable equilibrium. Further it has been used with excellent success in solidification modelling of such alloys§.

The current database is currently a subset of Ni-DATA but it also provides an accelerated route by which certain elements that are important to such alloys can be pursued. For example, future additions such as Si, P and S will be added to NiFe-Super before being released as part of Ni-DATA.

The figures underneath show a phase% plot for a 718 alloy showing the stable behaviour where Ni3Nb is formed and its behaviour under more usual hardening conditions where sluggish kinetics cause gamma" to form in preference to Ni3Nb. In these circumstances the alloy is hardened by a duplex precipitation of gamma' and gamma" which is clearly accounted for using NiFe-Super.

Phase percent plot for 718 alloy (stable phases) Phase percent plot for 718 alloy (metastable equilibrium)

§ N. Saunders, M. Fahrmann and C. J. Small in "Superalloys 2000" eds. K. A. Green, T. M. Pollock and R. D. Kissinger
(TMS, Warrendale, 2000), 803

Ti-DATA (ver.3) has been developed with the specific aim of allowing phase diagram calculations to be performed for industrially useful conventional titanium alloys. The database contains the elements:

Ti, Al, Cr, Cu, Fe, Mn, Mo, Nb, Ni, Re, Ru, Si, Sn, Ta, V, Zr, C, O, N, B

with data for the following phases.

Phase list

Calculations using Ti-DATA have been validated against a wide range of commercial alloys ranging from near alpha types such as IMI834 to alpha/beta types such as SP-700 to beta-type alloys such as Ti15-3-3-3.

The figures below shows the comparison between experimentally measured and calculated beta-transus temperatures and the second the amount of alpha in a Ti-10V-2Fe-3Al alloy as a function of temperature+.

Calculated beta-transus tempetarures Amount of alpha in a Ti-10V-2Fe-3A1 alloy

+ N.Saunders in "Titanium 95: Science and Technology", ed.P.Bleckinsop et al. Inst. Materials London 1996, p2167

TiAl-DATA has been developed to be used for the prediction of stable and metastable phase equilibria in multicomponent gamma-TiAl based alloys and has the following elements included.

Ti, Al, Cr, Mn, Mo, Nb, Si, Ta, V, W, Zr, B, O

with data for the following phases.

Phase list

This database represents a new state of the art in modelling techniques and includes features which allow, uniquely, the inclusion of O in the alpha2-Ti3 Al and gamma-TiAl phases and the incorporation of new models to alllow for the important bcc->B2 transformation to be reproduced in multicomponent alloys.

The new database is compatible with Ti-DATA which was designed for conventional Ti alloys and they will eventually be fully incorporated into a single large and unique database. The database has been constructed using a combination of published information, unique proprietary data and newly developed extrapolation methods. The database has been designed for use with gamma-TiAl alloys but can, to a certain degree, also be used with super alpha2-Ti3Al based alloys and this capability will be expanded at a later stage with the incorporation of the orthorhombic 'O' phase. The figures underneath show phase% plots for the alloys Ti-48Al-2Cr-2Nb and Ti-47Al-2Nb-1Mn-0.5W-0.5Mo-0.2Si #.

Phase percentage plot Phase percent plot TiAl

# N.Saunders in "Gamma Titanium Aluminides 1999" eds.Y-W.Kim et al., TMS Warrendale, PA, 1999 p.183