SYSTEMS AND METHODS FOR PREDICTING STRUCTURE AND PROPERTIES OF ATOMIC SUBSTANCES AND THEIR ALLOYS Russian patent published in 2020 - IPC G16C20/10 G16C20/30 G06F30/00 G06F113/10 G06F113/26 C22C45/00 

FIELD: data processing.

SUBSTANCE: invention relates to a processor-implemented method of predicting the structure and properties of alloys consisting of atomic substances, a prediction system and a storage medium. Method includes generating, by means of Monte-Carlo programs executed by said one or more hardware processors, optimized modified 3D structure file, containing output data on positions of atoms and output thermodynamic data using said 3D structure file and one or more heat treatment circuits, wherein properties of metal atomic substances and their corresponding composition specific for said alloy are predicted using output data on positions of atoms and output thermodynamic data, wherein the output thermodynamic data include one of a group comprising: potential energy of the crystal lattice of the plurality of metal atomic substances, changing enthalpy of a plurality of metallic atomic substances, changing Gibbs free energy of the plurality of metal atomic substances and varying the entropy of the plurality of metal atomic substances, the energy of the package defects (EPD) of the plurality of metallic atomic substances, local thermodynamic changes of multiple metal atoms, phonons of multiple metal atoms.

EFFECT: technical result consists in increase of effect in part of prediction of local structures and corresponding properties of alloys.

9 cl, 14 dwg, 2 tbl