Thermodynamic and kinetic properties of paramagnetic iron and steel: Spin Wave method and disordered local moment model calculations

Date

Nov 17, 2015

Time

10:00 AM - 11:00 AM

Speaker

Dr. Vsevolod Razumovskiy

Affiliation

Materials Center Leoben Forschung GmbH, Austria

Language

en

Main Topic

Materialien

Other Topics

Materialien, Physik

Host

Grit Rötzer

Description

The Spin Wave method for the total energy of paramagnetic state represents an alternative to the existing methods for modeling magnetic disorder in Density Functional Theory calculations. One of the main advantages of the method is its applicability to defect calculations of pure metals and alloys. A combination of the SW-method and the supercell approach provides one with a convenient way of ab initio calculations of a number of thermodynamic and kinetic properties using methods based on Hamiltonian formalism like the PAW method as implemented in VASP. The Hamiltonian-based VASP-PAW-SW and Green’s function-based EMTO-DLM methods have been used to calculate basic thermodynamic properties of paramagnetic iron. The accuracy and efficiency of both methods has been assessed by comparing the obtained results to available experimental and theoretical data. .

Links

• Seminars at the IFW

Last modified: Nov 17, 2015, 8:37:47 AM