Institute of Quantum Materials Science, IQMS

Projects

Ab-initio prediction of thermodynamics and kinetics of clustering in maraging steels.

In collaboration with Max Plank Institute fur Eisenforshung (Dusseldorf)

Maraging steels are well known to possess attractive properties such as superior strength and toughness without losing malleability, which is achieved by the formations of a high number density of nano-scale precipitates. In order to make them more efficiency, further investigations of microstructure formation in maraging steels are necessary. In this project the early stage of precipitation – clustering – is to be investigated by simulation in the framework of ab-initio density functional theory (DFT) methods. As the object for investigation we will considered binary Fe-(Ni,Mn,Cr), ternary Fe-(Ni,Mn,Cr)-(Mo,Ti)-(Cu) and quaternary Fe-Ni-(Mn,Cr)-(Mo,Ti)-(Cu) alloys which cover basis compositions of industrial steels. The energy parameters obtained from ab-initio calculations then will be used in Metropolis and Kinetic Monte-Carlo simulations of the alloy structure in dependence on the composition and temperature. The results of such approach are expected to be the Helmholtz free energies stable and metastable phases, prediction of quasi-binary sections of the phase diagrams, the kinetic of early stage of precipitation in form of temperature-time-transformation (TTT) diagrams and fundamental understanding of microstructure formation in maraging steels during aging which is necessary for optimization of alloying scheme.

 

Exchange-coupled permanent magnets
Core/shell compatibility and properties

In spite of the promising success that has been achieved in the synthesis of the core-shell magnets (for instance NdFeB/Fe), it is still a challenging problem for both physical and technological side. The research program is aimed on searching for new compositions of inexpensive (Rear Earth elements free) materials for the core-shell exchange-coupled permanent magnets and upgrading technologies of their production. We will use multi-scale modeling starting from ab-niitio techniques to quantify fundamental magnetic properties (magnetization Ms, anisotropy Keff, exchange stiffness Aex) and their variation across interfaces, statistical simulations to determine temperature dependence of fundamental magnetic properties and micromagnetic simulations to determine (BH)max and its temperature dependence. Special attention will paid to structural compatibility between hard and soft magnetic materials, the chemical composition of the adjacent to interface layers and exchange coupling between them. The solution of the problem of the thermodynamic and structural compatibility between core and shell materials is highly important to attain the maximum energy product (BH)max. As result, the most perspective candidates for the hard (core) and soft (shell) materials will be ranged and effect of the compaction conditions to the atomic structure and properties will be estimated.

Research program of Magnitogorsk Iron and Steel Works OJSC

Investigations of austenite decomposition and structural state formation for development nano scale engineering approach to steel technology.

Main goal is development of new basis for optimization of technology and creation of new generation of steels with high performance by tailored formation nano scale structural units and its using for control of structural state. Special attention will paid to problems of the optimal alloying and the treatment regimes to provide an enhancement of properties of pipe and automotive steels.

The achievement these goals will base on

  • Results of first principle calculations of interactions between alloying elements, phase equilibrium in steel and modeling of precipitation kinetic in dependence on thermal treatment condition.
  • Uncovering a new possibility strengthening ways of steels based on ab-initio calculations and atomistic modeling of nano scale precipitation during head treatment and cooling.
  • Investigation of the microscopic mechanisms of the perlite, bainite or martensite fine structure formation in dependence on composition and thermomechanical treatment.
  • Results of investigations grain boundary structure and properties, grain boundary segregations and their effect on strength and plasticity.
  • Investigation of reducing of microstructure due to effect of nano scale precipitation on polymorphic phase transformation.
  • Results of modeling of kinetic formation of the residual austenite during treatment in inter-critical interval.
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