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Dynamics Of Disordered Materials by Ill Workshop (1988 Grenoble%2c France)
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1Finite Temperature Elastic Constants Of Paramagnetic Materials Within The Disordered Local Moment Picture From Ab Initio Molecular Dynamics Calculations
By Elham Mozafari, Nina Shulumba, Peter Steneteg, Björn Alling and Igor A. Abrikosov
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 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 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.
“Finite Temperature Elastic Constants Of Paramagnetic Materials Within The Disordered Local Moment Picture From Ab Initio Molecular Dynamics Calculations” Metadata:
- Title: ➤ Finite Temperature Elastic Constants Of Paramagnetic Materials Within The Disordered Local Moment Picture From Ab Initio Molecular Dynamics Calculations
- Authors: Elham MozafariNina ShulumbaPeter StenetegBjörn AllingIgor A. Abrikosov
“Finite Temperature Elastic Constants Of Paramagnetic Materials Within The Disordered Local Moment Picture From Ab Initio Molecular Dynamics Calculations” Subjects and Themes:
- Subjects: Materials Science - Condensed Matter
Edition Identifiers:
- Internet Archive ID: arxiv-1604.08855
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The book is available for download in "texts" format, the size of the file-s is: 0.86 Mbs, the file-s for this book were downloaded 16 times, the file-s went public at Fri Jun 29 2018.
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