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  Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations

Mozafari, E., Shulumba, N., Steneteg, P., Alling, B., & Abrikosov, I. A. (2016). Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations. Physical Review B, 94(5): 054111. doi:10.1103/PhysRevB.94.054111.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-B6F0-2 Version Permalink: http://hdl.handle.net/21.11116/0000-0001-B6F1-1
Genre: Journal Article

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 Creators:
Mozafari, Elham1, Author              
Shulumba, Nina2, Author              
Steneteg, Peter1, Author              
Alling, Björn3, 4, Author              
Abrikosov, Igor A.5, 6, Author              
Affiliations:
1Department of Physics, Chemistry and Biology, Linköping University, Linköping, Sweden, persistent22              
2Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, Sweden, persistent22              
3Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863339              
4Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden, ou_persistent22              
5Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183 Linköping, Sweden, ou_persistent22              
6Materials Modeling and Development Laboratory, National University of Science and Technology “MISIS”, 119049 Moscow, Russia, ou_persistent22              

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 Abstract: We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhance the efficiency of the simulations of elastic properties using the recently introduced method: symmetry imposed force constant temperature-dependent effective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as a model system. This is done due to its technological importance and its demonstrated strong coupling between magnetic and lattice degrees of freedom. We have studied the temperature-dependent single-crystal and polycrystalline elastic constants of paramagentic CrN up to 1200 K. The obtained results at T = 300 K agree well with the experimental values of polycrystalline elastic constants as well as the Poisson ratio at room temperature. We observe that the Young's modulus is strongly dependent on temperature, decreasing by ∼14 from T = 300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN as a function of temperature and we observe that CrN becomes substantially more isotropic as the temperature increases. We demonstrate that the use of Birch law may lead to substantial errors for calculations of temperature induced changes of elastic moduli. The proposed methodology can be used for accurate predictions of mechanical properties of magnetic materials at temperatures above their magnetic order-disorder phase transition. © 2016 American Physical Society.

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Language(s): eng - English
 Dates: 2016-08-15
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevB.94.054111
BibTex Citekey: Mozafari2016
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Title: Physical Review B
  Abbreviation : Phys. Rev. B
Source Genre: Journal
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Publ. Info: Woodbury, NY : American Physical Society
Pages: - Volume / Issue: 94 (5) Sequence Number: 054111 Start / End Page: - Identifier: ISSN: 1098-0121
CoNE: /journals/resource/954925225008