Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
High-temperature thermophysical properties of gamma- and delta-Mn from first principles
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. Mat Ctr Leoben Forsch GmbH.
2018 (English)In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 2, no 3, article id 034405Article in journal (Refereed) Published
Abstract [en]

Thermophysical properties of gamma-and delta-Mn phases have been investigated using first-principles calculations in their thermodynamically stable temperature range. An adiabatic approximation is used for partitioning of the Helmholtz free energy into electronic, magnetic, and vibrational contributions from the corresponding temperature induced excitations, where the fastest degree of freedom has been included in the slower ones. Namely, electronic excitations (on a one-electron level) have been included directly in the first-principles calculations at the corresponding temperatures. Magnetic excitations in the paramagnetic state then have been taken into consideration in the two opposite limits: localized, considering only transverse spin fluctuations (TSF), and itinerant, allowing for the full coupling of transverse and longitudinal spin fluctuations (LSF). Magnetic contribution to the free energy has been included in the calculations of the vibrational one, which has been obtained within the Debye-Gruneisen model. The calculated thermophysical properties such as lattice constance, thermal lattice expansion, and heat capacity are in good agreement with available experimental data, especially in the case when the itinerant magnetic model is chosen. We also present our results for elastic properties at high temperatures.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC , 2018. Vol. 2, no 3, article id 034405
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-228153DOI: 10.1103/PhysRevMaterials.2.034405ISI: 000428785600002OAI: oai:DiVA.org:kth-228153DiVA, id: diva2:1208876
Note

QC 20180521

Available from: 2018-05-21 Created: 2018-05-21 Last updated: 2018-06-11Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records BETA

Ehteshami, HosseinRuban, Andrei V.

Search in DiVA

By author/editor
Ehteshami, HosseinRuban, Andrei V.
By organisation
Materials Science and Engineering
Condensed Matter Physics

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 7 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf