Institute of Physics of Materials AS CR, v. v. i. > Projects > Advanced experimental and theoretical approaches to size-dependent phase diagrams of nanoalloys

Advanced experimental and theoretical approaches to size-dependent phase diagrams of nanoalloys

Co-investigatorRNDr. Aleš Kroupa, CSc.
Number of Project17-15405S
AgencyGrantová agentura České republiky
Duration2016-12-31 - 2019-12-30

The aim of the project is to combine advanced theoretical and experimental procedures and develop a novel approach to the modelling of size-dependent phase diagrams which extends current limited possibilities to more complex nanomaterials, such as systems with intermetallic phases. We will use a new and original combination of the semiempirical CALPHAD method with ab initio calculations of surface stress, developed by our research team, to predict phase diagrams of nanoalloys. Our novel theoretical approach will be further developed to allow modelling of surface stresses of complex phases in ternary systems. The results will be verified by their comparison with the experimental data obtained from synthetic and characterization studies on size- and composition controlled nanoparticles. Several metal based systems (Ni-Sb-Sn, Bi-X (X= Sb, Sn, In)) will be investigated that are selected from a low-temperature region below 550°C where diffusion is slow and prevents particle growth and sintering. This will allow the observation of size effects, such as melting point depression.


Sopoušek J., Pinkas J., Buršík J., Svoboda M., Krásenský P.: Continuous Flow Synthesis of Iron Oxide Nanoparticles Using Water-in-Oil Microemulsion. Colloid Journal 82 (2020) 727-734

Vykoukal V., Zelenka F., Buršík J., Káňa T., Kroupa A., Pinkas J.: Thermal properties of Ag@Ni core-shell nanoparticles. CALPHAD 69 (2020) 101741


Brož P., Hejduková M., Vykoukal V., Zelenka F., Sopoušek J., Buršík J., Zobač O.: Study of surface effects and catalytic properties of selected Ni-based bimetallic nanoparticles by Knudsen effusion mass spectrometry. CALPHAD 64 (2019) 334-341

Vykoukal V., Buršík J., Roupcová P., Cullen D., Pinkas J.: Solvothermal hot injection synthesis of core-shell AgNi nanoparticles. J. Alloys Comp. 770 (2019) 377-385

Pinkas J., Sopoušek J., Brož P., Vykoukal V., Buršík J., Vřešťál J.: Synthesis, structure, stability and phase diagrams of selected bimetallic silver- and nickel-based nanoparticles. CALPHAD 64 (2019) 139-148

Kroupa A., Vykoukal V., Káňa T., Zemanová A., Pinkas J., Šob M.: The theoretical and experimental study of the Sb-Sn nano-alloys. CALPHAD 64 (2019) 90-96

Vykoukal V., Halasta V., Babiak M., Buršík J., Pinkas J.: Morphology Control in AgCu Nanoalloy Synthesis by Molecular Cu(I) Precursors. Inorganic Chemistry 58 (2019) 15246-15254


Sopoušek J., Kryštofová A., Premović M., Zobač O., Polsterová S., Brož P., Buršík J.: Phase diagram prediction, synthesis, characterization, and thermal stability. CALPHAD 58 (2017) 25-33