Thermal expansion path, mechanical and thermodynamic properties of C14 Fe2Nb Laves phase calculated using density functional theory
Year: 2024
Type: article
Abstract: Thermal expansion anisotropy, elastic, thermal and thermodynamic properties of C14 Fe2Nb Laves phase have been studied using first-principles based quasi-harmonic Debye - Grüneisen approximation. The search for thermal expansion was carried out by a new simplified method, which allows to reduce the problem to a one-dimensional case. The electronic, vibrational and magnetic subsystems were taken into account. The free energies of Fe2Nb were calculated along different thermal expansion paths. A path with the least free energy was considered as a direction of thermal expansion. The thermal expansion of Fe2Nb is not isotropic. The influence of electronic, magnetic and vibrational entropy on the stability of Fe2Nb is studied. The isobaric heat capacity, thermal expansion, coefficients of elasticity of the strain tensor, bulk modulus, sound wave velocities, Debye temperature, and thermal conductivity are reported. The calculated results analyzed and are in an agreement with the available experimental data. A new enhanced insight into thermal expansion behavior of the Laves phases has been obtained, which can provide an insight into future material developments.
Source: Physica B Condensed Matter
Authors: Dmitry Vasilyev, Vladimir Gorev
Language: English
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $3,160
OpenAlex ID: W4405515747