Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi

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Amsterdam [u.a.] : Elsevier

We employ density functional theory (DFT) to calculate pressure dependences of selected thermodynamic, structural and elastic properties as well as electronic structure characteristics of equiatomic B2 FeTi. We predict ground-state single-crystalline Young's modulus and its two-dimensional counterpart, the area modulus, together with homogenized polycrystalline elastic parameters. Regarding the electronic structure of FeTi, we analyze the band structure and electronic density of states. Employing (i) an analytical dynamical matrix parametrized in terms of elastic constants and lattice parameters in combination with (ii) the quasiharmonic approximation we then obtained free energies, the thermal expansion coefficient, heat capacities at constant pressure and volume, as well as isothermal bulk moduli at finite temperatures. Experimental measurements of thermal expansion coefficient complement our theoretical investigation and confirm our theoretical predictions. It is worth mentioning that, as often detected in other intermetallics, some materials properties of FeTi strongly differ from the average of the corresponding values found in elemental Fe and Ti. These findings can have important implications for future materials design of new intermetallic materials.

A. Intermetallics miscellaneous, B. Elastic properties, B. Thermodynamic and thermochemical properties, E. Ab-initio calculations, G. Automotive uses including engines, E. Ab-initio calculations, Elastic properties, G. Automotive uses including engines, Intermetallics miscellaneous, Thermodynamic and thermochemical properties, Calculations, Design for testability, Elastic moduli, Elasticity, Electronic density of states, Electronic structure, Materials properties, Titanium, Intermetallics
Zhu, L.-F., Friák, M., Udyansky, A., Ma, D., Schlieter, A., Kühn, U., et al. (2014). Ab initio based study of finite-temperature structural, elastic and thermodynamic properties of FeTi (Version publishedVersion, Vol. 45). Version publishedVersion, Vol. 45. Amsterdam [u.a.] : Elsevier. https://doi.org//10.1016/j.intermet.2013.09.008