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We present a theoretical scheme to calculate the elastic constants ofmagnetic materials in the high-temperature paramagnetic state. Our approach isbased on a combination of disordered local moments picture and ab initiomolecular dynamics (DLM-MD). Moreover, we investigate a possibility to enhancethe efficiency of the simulations of elastic properties using recentlyintroduced method: symmetry imposed force constant temperature dependenteffective potential (SIFC-TDEP). We have chosen cubic paramagnetic CrN as amodel system. This is done due to its technological importance and itsdemonstrated strong coupling between magnetic and lattice degrees of freedom.We have studied the temperature dependent single-crystal and polycrystallineelastic constants of paramagentic CrN up to 1200 K. The obtained results at T=300 K agree well with the experimental values of polycrystalline elasticconstants as well as Poisson ratio at room temperature. We observe that theYoung's modulus is strongly dependent on temperature, decreasing by ~14% fromT=300 K to 1200 K. In addition we have studied the elastic anisotropy of CrN asa function of temperature and we observe that CrN becomes substantially moreisotropic as the temperature increases. We demonstrate that the use of Birchlaw may lead to substantial errors for calculations of temperature inducedchanges of elastic moduli. The proposed methodology can be used for accuratepredictions of mechanical properties of magnetic materials at temperaturesabove their magnetic order-disorder phase transition.

physical review. b./physical review. b

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