Institute of Physics of Materials AS CR, v. v. i. > Projects > Theory-guided design of novel Fe-Al-based superalloys

Theory-guided design of novel Fe-Al-based superalloys

InvestigatorMgr. Martin Friák, Ph.D.
Number of Project17-22139S
AgencyGrantová agentura České republiky
Duration2016-12-31 - 2019-12-30

The proposed project innovatively combines advanced theoretical and experimental tools in designing novel Fe-Al-based superalloys. In contrast to previous attempts, experimental times and costs associated with casting and testing of numerous solute variations will be significantly reduced by primarily using a multi-methodological combination of theoretical tools: (i) quantum-mechanical calculations, (ii) atomistic simulations and (iii) thermodynamic CALPHAD modeling. The most promising theoretically proposed materials will be synthesized and their structure, phase composition and physical properties studied by a number of experimental methods at both room and low temperatures. The aim will be to deepen our understanding of interplay among the atomic order, microstructure, and phase composition. The obtained knowledge will be used in investigation of mechanical properties at room temperature (e.g., hardness, elasticity, formability) as well as at elevated temperatures (creep), when the detected data will be analyzed using advanced rheological models.


Dobeš F., Dymáček P., Friák M.: Creep of Heusler-type alloy Fe-25Al-25Co. Crystals 10 (2020) 52

Friák M., Golian M., Holec D., Koutná N., Šob M.: An ab initio study of magnetism in disordered Fe-Al alloys with thermal antiphase boundaries. Nanomaterials 10 (2020) 44

Jirásková Y., Pizúrová N., Friák M., Janičkovič D.: Structural and Magnetic Study of Fe-Al20-(Ti, Nb) Alloys. Acta Phys. Pol. A 137 (2020) 835-838

Dymáček P., Dobeš F., Jarý M., Jirásková Y., Pizúrová N., Friák M.: Small punch testing of Fe-Al based alloys with Ti and Nb additions. IOP Conf. Ser.: Mater. Sci. Eng. 723 (2020) 012006

Friák M., Lago D., Koutná N., Holec D., Rebok T., Šob M.: Multi-phase ELAStic Aggregates (MELASA) software tool for modeling anisotropic elastic properties of lamellar composites. Computer Physics Communications 247 (2020) 106863


Dymáček P., Dobeš F., Jirásková Y., Pizúrová N., Friák M.: Tensile, creep and fracture testing of prospective Fe-Al-based alloys using miniature specimens. Theor. Appl. Fract. Mech. 99 (2019) 18-26

Dobeš F., Dymáček P., Friák M.: The Influence of Niobium Additions on Creep Resistance of Fe-27 at. % Al Alloys. Metals 9 (2019) 739

Miháliková I., Friák M., Koutná N., Holec D., Šob M.: An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases. Materials 12 (2019) 1430

Meng F., Zhen Y., Všianská M., Friák M., Šob M.: Theoretical investigations on structural, elastic, thermodynamic and electronic properties of Al3Ti and Al3V compounds in L12 structure under high pressure. Mat. Res. Express 6 (2019) 056536


Dobeš F., Dymáček P., Friák M.: Small punch creep of Fe-Al-Cr alloy with Ce addition and its relation to uniaxial creep tests. Kovové materiály 56 (2018) 205-212

Dobeš F., Dymáček P., Friák M.: Force-to-Stress Conversion Methods in Small Punch Testing Exemplified by Creep Results of Fe-Al Alloy with Chromium and Cerium Additions. IOP Conf. Ser.: Mater. Sci. Eng. 461 (2018) 012017

Friák M., Holec D., Šob M.: Quantum-Mechanical Study of Nanocomposites with Low and Ultra-Low Interface Energies. Nanomaterials 8 (2018) 1057

Jirásková Y., Pizúrová N., Titov A., Janičkovič D., Friák M.: Phase separation in Fe-Ti-Al alloy - Structural, magnetic, and Mossbauer study. J. Magn. Magn. Mater. 468 (2018) 91-99

Friák M., Slávik A., Miháliková I., Holec D., Všianská M., Šob M., Palm M., Neugebauer J.: Origin of the low magnetic moment in Fe2AlTi: An ab initio study. Materials 11 (2018) 1732

Šesták P., Friák M., Holec D., Všianská M., Šob M.: Strength and Brittleness of Interfaces in Fe-Al Superalloy Nanocomposites under Multiaxial Loading: An ab initio and Atomistic Study. Nanomaterials 8 (2018) 873

Buršíková V., Homola V., Jirásková Y., Pizúrová N., Miháliková I., Friák M., Koutná N., Slávik A., Holec D., Šob M.: Study of Local Mechanical Properties of Fe78Al22 Alloy. Key Eng. Mater. 784 (2018) 27-32

Friák M., Kroupa P., Holec D., Šob M.: An Ab Initio Study of Pressure-Induced Reversal of Elastically Stiff and Soft Directions in YN and ScN and Its Effect in Nanocomposites Containing These Nitrides. Nanomaterials 8 (2018) 1049

Miháliková I., Friák M., Jirásková Y., Holec D., Koutná N., Šob M.: Impact of Nano-Scale Distribution of Atoms on Electronic and Magnetic Properties of Phases in Fe-Al Nanocomposites: An Ab Initio Study. Nanomaterials 8 (2018) 1059

Friák M., Oweisová S., Pavlů J., Holec D., Šob M.: An ab initio study of thermodynamic and mechanical stability of Heusler-based Fe2AlCo polymorphs. Materials 11 (2018) 1543