I want to design a novel high entropy alloy. I have already considered the atomic radius, the Pauling electronegativity. etc to predict whether it is a single-phase or not. However, I want to investigate that to such a deeper extent. I have read that CALPHAD is such a reliable way but I have no idea. Is it a free code or commercial software.
Dear Alireza Farhadizadeh ,
Appreciate your intention to develop a novel HEA.
HEAs can be theoretically designed using the parametric approach as you had said. But while developing new alloys its always better reduce the experimentation (In line with ICME) and also one may not give the desired microstructure by selecting a random composition and synthesizing it. Hence it is always better to perform some calculations which can give the alloy designer an idea of the expected phases and then the alloy can be synthesized to obtain the targetted microstructure.
CALPHAD stands for CALculation of PHAse diagrams and was introducted by Prof. Larry Kauffman from MIT. CALPHAD is a phase-based modeling approach to determine the underlying phase equilibria in multicomponent systems where a lot of interactions are possible considering the large number of elements. However, the reliabilty of CALPHAD predictions depends on the quality of thermodynamic databases used to perform the thermodynamic calculations. CALPHAD approach works on the Gibbs energy minimization principle and the phases that are stable equilibrium phases are predicted.
CALPHAD is an approach while there are many softwares which were developed to accelerate alloy development based on the CALPHAD spirit, eg. Thermo-Calc, PANDAT, CompuTherm, MatCalc, Open Calphad, PyCalphad, etc.
While most of the above mentioned softwares are paid and you need to purchase the license to perform full-fledged calculations, However, Open Calphad and PyCalphad are open source and calcualtions can be performed provided you have the requisite Thermodynamic database file (.TDB). Though the code syntax and commands are dependent on the software you use. A number of binary/ ternary/ multicomponent databases are available for free at NIMS/ NIST repository. While Thermo-Calc is a paid software but there is an academic version which comes with demo liceses and you can perform calculations by selecting upto three elements. But as said earlier for performing calculations to HEAs you need either a paid license which comes with TCHEA (TCHEA4.0 being the latest) or you need to develop your own database through ab intio modeling or Calphad modeling or DFT data or through experiments (DTA/ Atom probe etc.). To conclude, Phase stabilty can be predicted using Thermo-Calc and also you can get kinetic hints of a phase trasformation through PRISMA (Precipitation kinetics) and DICTRA (Diffusion) modules of Thermo-Calc. Though the field is vast. But I do hope that this information will help you in getting started,
Best regards,
GM
Dear Alireza Farhadizadeh ,
Appreciate your intention to develop a novel HEA.
HEAs can be theoretically designed using the parametric approach as you had said. But while developing new alloys its always better reduce the experimentation (In line with ICME) and also one may not give the desired microstructure by selecting a random composition and synthesizing it. Hence it is always better to perform some calculations which can give the alloy designer an idea of the expected phases and then the alloy can be synthesized to obtain the targetted microstructure.
CALPHAD stands for CALculation of PHAse diagrams and was introducted by Prof. Larry Kauffman from MIT. CALPHAD is a phase-based modeling approach to determine the underlying phase equilibria in multicomponent systems where a lot of interactions are possible considering the large number of elements. However, the reliabilty of CALPHAD predictions depends on the quality of thermodynamic databases used to perform the thermodynamic calculations. CALPHAD approach works on the Gibbs energy minimization principle and the phases that are stable equilibrium phases are predicted.
CALPHAD is an approach while there are many softwares which were developed to accelerate alloy development based on the CALPHAD spirit, eg. Thermo-Calc, PANDAT, CompuTherm, MatCalc, Open Calphad, PyCalphad, etc.
While most of the above mentioned softwares are paid and you need to purchase the license to perform full-fledged calculations, However, Open Calphad and PyCalphad are open source and calcualtions can be performed provided you have the requisite Thermodynamic database file (.TDB). Though the code syntax and commands are dependent on the software you use. A number of binary/ ternary/ multicomponent databases are available for free at NIMS/ NIST repository. While Thermo-Calc is a paid software but there is an academic version which comes with demo liceses and you can perform calculations by selecting upto three elements. But as said earlier for performing calculations to HEAs you need either a paid license which comes with TCHEA (TCHEA4.0 being the latest) or you need to develop your own database through ab intio modeling or Calphad modeling or DFT data or through experiments (DTA/ Atom probe etc.). To conclude, Phase stabilty can be predicted using Thermo-Calc and also you can get kinetic hints of a phase trasformation through PRISMA (Precipitation kinetics) and DICTRA (Diffusion) modules of Thermo-Calc. Though the field is vast. But I do hope that this information will help you in getting started,
Best regards,
GM
Dear Gourav Mundhra
Your explanation was superb for me. Thank you very much for your time sharing your knowledge with me.
With best regard
Dear Alireza Farhadizadeh
Glad to note that my explanation was helpful to you. Thanks for the appreciation.
Regards,
GM
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