First-principles thermoelasticity of bcc lead at high pressure: equation of state and strength of materials

Calculations of thermodynamic properties of materials from first-principles theory are critical for equation of state (EOS) and material strength modeling. Here, we present the thermoelastic properties of bcc lead metal based on density functional theory (DFT) molecular dynamics (MD) method. We make use of the fluctuation formulas associated with the canonical ensemble form of DFT-MD simulation to address the anharmonic contributions to the equilibrium thermodynamic properties. In the context of constitutive strength models, we have calculated the temperature and density dependence of the shear modulus from the Debye temperature up to near the melt temperature for bcc lead. The results can provide more accurate first-principles DFT based high-pressure and –temperature constitutive modeling applications[1].
[1] Robert E. Rudd et al., APS SCCM Proceedings, 2017.