Plenary Lecture

Calculating Thermomagnetic and Spectral Properties of Crystals of Intermetallic Compounds. Predictions of Properties of Magnetic Materials in Isostructural Series with Atomic Matters MFA Computation System

Dr. Rafal Michalski
INDUFORCE, Atomic Matters Division
Kraków, Poland
E-mail: r.michalski@induforce.eu

Abstract: Understanding and controlling the microscopic quantum mechanisms responsible for storing and releasing material entropy through controlled external magnetic field change processes is one of the biggest challenges in Materials Science. Research in advanced magnetic refrigerant materials has focused on the giant magnetocaloric effect (MCE) since its discovery. This has advanced the development of near room-temperature magnetic cooling technology. The calculation methodology based on Atomic Physics and Solid State Physics makes it possible to describe the thermomagnetic properties of magnetic materials. Presented approach is based on describing physical properties of localized atomic electron systems 3d/4d/5d/4f/5f subject to electromagnetic interactions with external charges from crystal lattice neighbors. The Crystal Electric Field (CEF) approach has been developed for over 50 years and takes into consideration electrostatic ligands field interactions (Stark effect) as well as the magnetic Zeeman effect. Applied thermodynamics for the structure of eigenstates makes it possible to predict macroscopic magnetic, spectral and calorimetric properties of materials based on the physical properties of their fine electronic structure. This presentation will show the effect of symmetry of charge surroundings of atom/ion, Spin-Orbit interactions (spin-orbit coupling), inter-atomic magnetic interactions taken under Mean Field Approximation (MFA) and the use of complex number matrices in the definition of the Hamiltonian. Calculation methods, algorithms and conventions in a localized approach will be presented in real time by using ATOMIC MATTERS MFA Computation System.

Brief Biography of the Speaker: Rafał Michalski graduated in 1996 from the Pedagogical of University Krakow, Poland in the department of Physics, Mathematics and Computer science. He worked in the Institute of Physics and Computer Science as an Assistant Professor (1996-2001) and then in 2001 he gained a Ph.D in physics in the department of Nuclear Physics and Solid State Physics at Krakow University of Mining and Metallurgy (AGH). Subsequently, he became an associate professor. His PhD Thesis was “Calculations of the thermal evolution properties of 4f-electron compounds with the use of the self-consistent methods”. In 2001, dr R. Michalski become a leader of a Polish Scientific Research Committee project (no 1463/P03/2002/22) entitled “The Effects of crystalline symmetry in ThCr2Si2 type Rare Earth compounds”. The project ended 31.12.2002. Simultaneously, he worked at the Center for Solid State Physics with prof R.J. Radwański (1996-2006) and published around 30 papers about Crystal Field (CEF) and spin-orbit coupling (SO) effects in materials. At the same time, R. Michalski created two free access computing packages: BIREC (Basic Interactions in Rare-Earth Compounds) and CEF for 3d ions (Crystal Electric Field for 3d ions) to simulate the fine electronic structure and examine the consequences of such a structure on properties of solids as a function of temperature. In 2006-2011 R. Michalski cooperated with a consulting company providing services for industry research projects and deployment of innovative technologies. During this time he invented some commercial technologies protected by 5 patent applications in the EU and the USA. In 2012, he set up and worked for a Light Source Photometry Laboratory for MILOO Electronics. In 2008, R. Michalski started his own commercial scientific activity and developed a project co-financed by European Union resources of the regional development fund (UDA-POIG.01.04.00-12-069/10-00) entitled: “Creation of tools for comprehensive analysis of magnetic properties of elements”. The result of this project was an application called Atomic Matters, which simulates the influence of crystal lattice charge surroundings on any atom/ion from the periodic table (www.atomicmatters.eu). Atomic Matters is designed to calculate, simulate and visualize the most relevant properties of materials which are determined by the fine electronic structure of contained ions or atoms in defined conditions. After completing this project, R. Michalski lead a team of programmers in the creation of ATOMIC MATTERS MFA software. ATOMIC MATTERS MFA is an extension of Atomic Matters for magnetic phase transition simulation by self-consistent calculations according to Mean Field Approximation methodology. The synergy of both applications makes it possible to predict the macroscopic properties of materials in user-defined temperature region by using the physical properties of atomic electron systems under the influence of an external magnetic field. The visual form of the results of calculations (including full 3D interactive CEF potential visualization), intuitive interface and tools, and comparative data makes the application extremely efficient and easy for new users. The premiere presentation of ATOMIC MATTERS MFA software was at Thermag VII, the Seventh IIF-IIR International Conference on Magnetic Refrigeration at Room Temperature, Torino Italy, 11-14 September 2016. R. Michalski has managed and participated in about 20 scientific projects. He is has authored more than 40 articles published in international journals and conference proceedings.

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