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Thermodynamic properties and constitutive relations of crystals at finite temperature
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Thermodynamic properties and constitutive relations of crystals at finite temperature
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Journal Article
Thermodynamic properties and constitutive relations of crystals at finite temperature
2012
Overview
The dynamics equation for each individual atom is established directly around the equilibrium state of the system of N atoms based on the inter-atomic potential energy of EAM model.Using the theory of lattice dynamics and periodical boundary condition,the 3N×3N stiffness matrix in eigen equations of vibration frequencies for a parallelepiped crystal is reduced to a 3n×3n matrix of eigen equations of vibration frequencies for a unit lattice.The constitutive relation of the crystal at finite temperature is extracted based on the quantum-mechanical principle.The thermodynamic properties and the stress-strain relationships of crystal Cu with large plastic deformation at different temperatures are calculated,the calculation results agree well with experimental data.
