Large elastoplasticity under static megabar pressures: Formulation and application to compression of samples in diamond anvil cells

In high pressure research, static megabar pressures are typically produced by compression of a thin sample by two diamonds in various types of diamond anvil cells. This process is accompanied by large plastic deformation (sample thickness is reduced by a factor of 30), and finite elastic deformation of a sample and even the diamond. A thermodynamically consistent system of equations for large elastic and plastic deformation of an isotropic material obeying nonlinear elasticity and pressure dependent yield condition is formulated. The Murnaghan elasticity law and pressure-dependent J2 plasticity are utilized. The finite-strain third-order elasticity law for cubic crystals is utilized for diamond. A computational algorithm is presented with emphasis on the stress update procedure and derivation of the consistent tangent moduli. It is implemented as a user material subroutine in the finite element code ABAQUS. Material parameters for a rhenium sample, as an example, and a diamond are calibrated based on the experimental and atomistic simulation results in the literature. The evolution of the stress and strain tensor fields in the sample and diamond is studied up to a pressure of 300 GPa. Good correspondence between numerical and experimental pressure distributions at the diamond-sample contact surface is obtained. Because there is a significant scatter of the magnitude of reported third-order single-crystal elastic moduli for diamond, their effect on strains and stresses is studied in detail. With the smaller third-order elastic moduli, the phenomenon of cupping of the diamond-sample contact surface is reproduced, which plays an important role in increasing maximum pressures for a given anvil geometry. The results provide important insight into the mechanical response in diamond anvil cells, interpretation of materials properties under extreme conditions from heterogeneous fields, and optimum design of cells for reaching the maximum static pressure in a volume sufficient for the desired measurements.