Thermodynamic properties and thermoelastic constitutive relation for cubic crystal structures based on improved free energy

Research paper by Jieqiong Zhang, Junzhi Cui, Zihao Yang, Shangkun Shen

Indexed on: 12 Dec '19Published on: 12 Dec '19Published in: Computational Mechanics


This study proposes new models for thermodynamic properties and thermoelastic constitutive relation of materials with cubic crystal structures. The motion equation of atoms in cubic crystal structures is decomposed into structural deformation and thermal vibration at first. Then based on the thermo-mechanical coupling mechanism, both the thermal and mechanical aspects of structural deformation are investigated. And the thermal vibration equation is built at structural deformation positions by considering the non-harmonic approximation of interatomic potentials. Further, the improved formula of free energy is established as a function of the structural deformation and thermal vibration frequencies, which includes the thermo-mechanical coupling and non-harmonic effects. And the thermodynamic properties, including internal energy, entropy, heat capacity and thermal expansion, are derived from the free energy. Besides, based on the multiplicative decomposition of deformation gradient, the thermoelastic constitutive relation is constructed at finite deformation for cubic crystal materials. Finally, numerical results of the thermodynamic properties, thermoelastic stress–strain relations and elastic constants for face-centered cubic metals Cu, Au and Ag from 0 K to the melting points at 0–50 GPa are provided by comparing with the experimental data to demonstrate the usability of the present models.