Virtual melting as a new mechanism of stress relaxation under high strain rate loading.

Generation and motion of dislocations and twinning are the main mechanisms of plastic deformation. A new mechanism of plastic deformation and stress relaxation at high strain rates (10(9)-10(12) s(-1)) is proposed, under which virtual melting occurs at temperatures much below the melting temperature. Virtual melting is predicted using a developed, advanced thermodynamic approach and confirmed by large-scale molecular dynamics simulations of shockwave propagation and quasi-isentropic compression in both single and defective crystals. The work and energy of nonhydrostatic stresses at the shock front drastically increase the driving force for melting from the uniaxially compressed solid state, reducing the melting temperature by 80% or 4,000 K. After melting, the relaxation of nonhydrostatic stresses leads to an undercooled and unstable liquid, which recrystallizes in picosecond time scales to a hydrostatically loaded crystal. Characteristic parameters for virtual melting are determined from molecular dynamics simulations of Cu shocked/compressed along the 〈110〉 and 〈111〉 directions and Al shocked/compressed along the 〈110〉 direction.

Burnett-Cattaneo continuum theory for shock waves.

We model strong shock-wave propagation, both in the ideal gas and in the dense Lennard-Jones fluid, using a refinement of earlier work, which accounts for the cold compression in the early stages of the shock rise by a nonlinear, Burnett-like, strain-rate dependence of the thermal conductivity, and relaxation of kinetic-temperature components on the hot, compressed side of the shock front. The relaxation of the disequilibrium among the three components of the kinetic temperature, namely, the difference between the component in the direction of a planar shock wave and those in the transverse directions, particularly in the region near the shock front, is accomplished at a much more quantitative level by a rigorous application of the Cattaneo-Maxwell relaxation equation to a reference solution, namely, the steady shock-wave solution of linear Navier-Stokes-Fourier theory, along with the nonlinear Burnett heat-flux term. Our new continuum theory is in nearly quantitative agreement with nonequilibrium molecular-dynamics simulations under strong shock-wave conditions, using relaxation parameters obtained from the reference solution.

Test of a new heat-flow equation for dense-fluid shock waves.

Using a recently proposed equation for the heat-flux vector that goes beyond Fourier's Law of heat conduction, we model shockwave propagation in the dense Lennard-Jones fluid. Disequilibrium among the three components of temperature, namely, the difference between the kinetic temperature in the direction of a planar shock wave and those in the transverse directions, particularly in the region near the shock front, gives rise to a new transport (equilibration) mechanism not seen in usual one-dimensional heat-flow situations. The modification of the heat-flow equation was tested earlier for the case of strong shock waves in the ideal gas, which had been studied in the past and compared to Navier-Stokes-Fourier solutions. Now, the Lennard-Jones fluid, whose equation of state and transport properties have been determined from independent calculations, allows us to study the case where potential, as well as kinetic contributions are important. The new heat-flow treatment improves the agreement with nonequilibrium molecular-dynamics simulations under strong shock wave conditions, compared to Navier-Stokes.