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Spin Wave method for the total energy of the paramagnetic state: Practical applications
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Materialc Center Leoben Forschung GmbH, Austria.
2015 (English)In: Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015 , 2015, 757-764 p.Conference paper (Refereed)Text
Abstract [en]

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 (including thermal lattice expansion, bulk modulus and stacking fault energy). The accuracy and efficiency of both methods has been assessed by comparing the obtained results to available experimental and theoretical data.

Place, publisher, year, edition, pages
International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015 , 2015. 757-764 p.
Keyword [en]
Ab initio calculations, Defects, Iron, Paramagnetic state, Steels
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-187430ScopusID: 2-s2.0-84962771890ISBN: 978-069243736-0OAI: oai:DiVA.org:kth-187430DiVA: diva2:930205
Conference
International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Canada
Note

QC 20160523

Available from: 2016-05-23 Created: 2016-05-23 Last updated: 2016-05-23Bibliographically approved

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Ruban, Andrei
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