Software and databases for Thermodynamic Simulation

1. Direct award - request for tender

1.1 Description of products

The department of Inudstrial and Materials Science at Chalmers Univeristy of Technology intends to procure a software tool that enables accurate simulations of material and processing conditions in metallic material. By predicting material thermodynamic and kinetics behavior under various conditions, the software supports the design of alloys, heat treatments, and manufacturing, which leads to improved material properties, enhanced production efficiency, and reduced waste. Since the software will also be used in education, a minimum of 99 licences is required to allow simultaneous multi-user access.

1.1.1 Requirements and specifications of products

The purchase should include the following software packages and databases:

The software should be compatible with the material databases and with the international standard “TDB” format.

Thermodynamic Module

The module should be capable of performing at least the following functions:

• Calculations with at least 40 components and 1000 species.

• Single point, 1-axis stepping, 2 axis grid, multi-axis variance calculation of thermodynamic and physical properties of multicomponent and multiphase alloys.

• Thermodynamic factors and driving forces eg. for diffusion calculations.

• Equilibrium, metastable, para-equilibrium, miscibility gap, magnetic contributions (curie temperature, magneton number), calculations at high-pressures (up to at least 6 kbar), T-zero, adiabatic calculations.

• Multicomponent phase diagram calculation: binary, ternary, isothermal, isoplethal, predominance / stability diagrams.

• Scheil solidification simulation including partial equilibrium conditions, consideration of back diffusion in solid phase, calculation of solute trapping, allow delta-ferrite decomposition in carbon steels.

• TTT and CCT calculations for steels including proeutectoid ferrite, martensite, bainite and pearlite formation.

• Kinetic growth models for pearlite formation, including calculation of other microstructural features such as lamellar spacing.

• Flexible plotting possibility including x-y plots, contour maps, heat maps, 3D-plots, triangular plots.

Diffusion Module

The module should be capable of performing at least the following functions:

• Calculation of solid – liquid / gas reaction kinetics based on thermodynamic equilibrium and bulk mass transport in the liquid / gas phase for applications to metallurgical process and reactions simulation.

• Calculation of multicomponent diffusion and diffusion-controlled reactions and phase transformations based on numerical solution of

the multi-component diffusion equations for single phase problems, moving boundary problems and multiphase problems.

Steel database

Required dada: Thermodynamic, mobility, molar volume / density, liquid viscosity, thermal conductivity, electrical conductivity, liquid surface tension

At least including the following elements: Al, Ar, B, C, Ca, Ce, Co, Cr, Cu, Fe, H, Mg, Mn, Mo, N, Nb, Ni, O, P, Ru, S, Si, Sn, Ta, Ti, V, W, Y, Zn, Zr

Steel model library should be provided. It should provide the following calculations or property predictions:

• Equilibrium calculation;

• Calculation of properties at equilibrium with a frozen-in microstructure;

• Scheil calculation of solute segregation during rapid solidification;

• Driving force of phase formation calculation;

• Matrix/precipitate interfacial energy calculation;

• Calculation of liquidus, solidus and other phase transition temperatures; Spinodal decomposition calculation;

• Martensite temperatures, or martensite fractions, and predict the strength of a martensitic steel;

• Predict the hardness or yield strength of a steel;

• Calculate TTT or CCT diagrams for the formation of steel microstructures such as ferrite, pearlite, bainite and martensite.

Aluminium database

Required dada: Thermodynamic, mobility, molar volume / density, liquid viscosity, thermal conductivity, electrical conductivity, liquid surface tension

At least including the following elements: : Ag, Al, Bi, Ca, Ce, Cu, Dy, Er, Fe, Ga, Gd, H, Ho, In, K, La, Li, Mg, Mn, Na, Nd, Ni, Pr, Sb, Sc, Si, Sm, Sn, Sr, Th, V, W, Y, Zn, Zr

Nickel database

Required dada: Thermodynamic, mobility, molar volume / density, liquid viscosity, thermal conductivity, electrical conductivity, liquid surface tension

Models that describe ordering phenomena and allow transition from first to second degree ordering transitions.

At least including the following elements: Al, Ar, B, C, Ca, Co, Cr, Cu, Fe, H, Hf, Mg, Mn, Mo, N, Nb, Ni, O, P, Pd, Pt, Re, Ru, S, Si, Ta, Ti, V, W, Y, Zr

Nickel model library should be provided.

• Equilibrium calculation;

• Calculation of properties at equilibrium with a frozen-in microstructure;

• Scheil calculation of solute segregation during rapid solidification;

• Driving force of phase formation calculation;

• Matrix/precipitate interfacial energy calculation;

• Predict the Anti-Phase Boundary energy for precipitates in Ni-base superalloys;

• Calculation of liquidus, solidus and other phase transition;

• Predict the hardness or yield strength of an alloy;

• Predict Strain Age Cracking of Nickel-base superalloys.

Other requirements:

It should allow application software programming with python and Matlab.

It should be compatible with third party phase field simulations codes (e.g. MICRESS, OpenPhase).

Minimum of 99 licences for the above software packages and databases should be provided to allow simultaneous multi-user access.

Training for users, either online or in person, should be provided as part of the delivery.

1.1.2 Sustainability

According to Chalmers´ routine for sustainable purchases (C 2019-1390) we take environmental and sustainability aspects into account when purchasing products and services. We choose sustainability-adapted alternatives to the greatest extent possible.

1.1.3 Financial stability

The tenderer must have financial stability. Financial stability means at least rating 40 according to Creditsafe, this is controlled by the buyer. In cases where a lower rating is shown or a rating is missing, the tenderer can still be considered to fulfill this requirement if the tenderer submits such a declaration that it can be considered clear that the tenderer has the corresponding financial stability. The buyer determines whether such a declaration is considered approved. The buyer may take additional information on tenderer´s and any subcontractors if deemed necessary. The same qualification requirements apply to foreign tenderer´s.

Foreign tenderer´s must submit information in the tender confirming the above requirements.

1.2 Price

Tender price shall be specified in Swedish kronor, excluding value added tax, and include all costs associated with the assignment.

Price must be stated in the tender.

1.3 Delivery time

Delivery time must be specified.

The software and database must be delivered within a maximum of three-weeks from the date of purchase.

1.4 Warranty

A minimum warranty period of one year must be provided for the software and database. During this period, any available upgrades released by the company should be provided free of charge.

1.5 Contract terms

The tenderer must accept all contractual conditions.

By submitting a tender, the tenderer confirms that all contractual conditions are accepted.

1.6 Last day for tender submission

The tender must be received no later than 24-11-27.

Questions during the tender period should be asked via the ‘questions and answers’ function in TendSign. The last day for asking questions is 24-11-25.

1.7 Tender validity period

The tender must be valid until 24-12-11.

1.8 Evaluation of tenders

The tender with the best price-quality ratio will be accepted based on the criteria (in the prioritized order):

1. Performance

2. Price

3. Delivery time

Request for secracy

All of the documents in the procurement are normally public documents following completion of the procurement. The legal options to make tenders and/or other documents subject to secrecy are very limited following completion of the procurement. However, Chapter 31, Section 16 of the Public Access to Information and Secrecy Act (2009:400) may provide protection for an individual’s business or operating conditions when this party has entered into a business relationship with a public authority, if it might be assumed that the individual could sustain loss in case the information is disclosed.

Tenderers shall state in the free text field below whether secrecy is required and, in such a case, state:

• what information they would like to be classified

• what loss the tenderer would sustain if the information were to be disclosed.

An assessment of secrecy is only made when the information is requested. If the contracting entity assesses that secrecy prevails, this decision may be appealed against and considered by a court. Thus it is never possible to provide guarantees that the information will not be disclosed.