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Temperature dependence of TiN elastic constants from ab initio molecular dynamics simulations


Peter Steneteg, Olle Hellman, Olga Yu. Vekilova, Nina Shulumba, Ferenc Tasna ́di, and Igor A. Abrikosov

PHYSICAL REVIEW B 87 , 094114 (2013)

Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C 11 , C 12 , and C 44 are calculated. A strong dependence on the temperature is predicted, with C 11 decreasing by more than 29% at 1800 K as compared to its value obtained at T = 0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young’s modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.


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Last updated: 04/29/13