An new equilibrium molecular-dynamics method (the uniaxial Hugoniostat) is proposed to study the energetics and deformation structures in shocked crystals. This method agrees well with nonequilibrium molecular-dynamics simulations used to study shock-wave propagation in solids and liquids.

Ejecta production from the free surface of metals under shock loading is investigated using large-scale molecular dynamics (MD) simulations performed with a new (hybrid) method. A copper crystal, in contact with vacuum and with a sinusoidal surface finish representative of the roughness produced by a machine polishing, is divided in two zones, bulk and surface, calculated with, respectively, Hugoniostat and NVE ensembles. The bulk part is simulated using the Hugoniostat technique, which allows a very large number of particles to reach a Hugoniot equilibrium state in a short physical time by the mean of a quasi-equilibrium MD simulation. The surface part is simulated with the NVE ensemble (microcanonical ensemble in which the total number N of particles, the total volume V, and the total energy E of the system are constant) in order to account for the non-equilibrium character of the ejection process. With this method, the morphology and the size distribution of the ejecta cloud generated by a system with 125 × 106 atoms are studied over 1 ns. The simulations show that the ejection phenomenon tends toward a steady state on long times (typically above 200 ps). The ejected particles remain spherical with time and their size distribution exhibits a power law scaling followed by a large-size residual in the large size limit. This behavior is in good agreement with most of distributions measured in fragmentation processes. In particular, the power law scaling reflects a self-similar behavior which seems to be successfully reproduced within the framework of a 2D percolation model although a direct analogy is still difficult to establish.

PACS 82.40.Fp -Shock wave initiated reactions, high-pressure chemistry PACS 05.10.-a -Computational methods in statistical physics and nonlinear dynamics PACS 05.70.Ln -Nonequilibrium and irreversible thermodynamics Abstract -We present a mesoscopic model for reactive shock waves, which extends the model proposed in G. Stoltz, Europhys. Lett., 76 (2006) 849. A complex molecule (or a group of molecules) is replaced by a single mesoparticle, evolving according to some Dissipative Particle Dynamics. Chemical reactions can be handled in a mean way by considering an additional variable per particle describing the progress of the reaction. The evolution of the progress variable is governed by the kinetics of a reversible exothermic reaction. Numerical results give profiles in qualitative agreement with all-atom studies.

Large scale molecular dynamics (MD) simulations are performed to study and to model the ejecta production from the dynamic fragmentation of shock-loaded metals under melt conditions. A generic 3D crystal in contact with vacuum containing about 10 8 atoms and

A three-dimensional phase-field approach to martensitic transformations that uses reaction pathways in place of a Landau potential is introduced and applied to a model of Fe3Ni. Pathway branching involves an unbounded set of variants through duplication and rotations by the rotation point groups of the austenite and martensite phases. Path properties, including potential energy and elastic tensors, are calibrated by molecular statics. Acoustic waves are dealt with via a splitting technique between elastic and dissipative behaviors in a large-deformation framework. The sole free parameter of the model is the damping coefficient associated to transformations, tuned by comparisons with molecular dynamics simulations. Good quantitative agreement is then obtained between both methods.

Abstract:The mass (volume and areal densities) versus velocity as well as the size versus velocity distributions of a shock-induced cloud of particles are investigated using large scale molecular dynamics (MD) simulations. A generic three-dimensional tin crystal with a sinusoidal free surface roughness (single wavelength) is set in contact with vacuum and shock-loaded so that it melts directly on shock. At the reflection of the shock wave onto the perturbations of the free surface, two-dimensional sheets/jets of liquid metal are ejected. The simulations show that the distributions may be described by an analytical model based on the propagation of a fragmentation zone, from the tip of the sheets to the free surface, within which the kinetic energy of the atoms decreases as this zone comes closer to the free surface on late times. As this kinetic energy drives (i) the (self-similar) expansion of the zone once it has broken away from the sheet and (ii) the average size of the particles which result from fragmentation in the zone, the ejected mass and the average size of the particles progressively increase in the cloud as fragmentation occurs closer to the free surface.Though relative to nanometric scales, our model may help in the analysis of experimental profiles.2

The surface tension of a model solid/liquid interface constituted of a graphene sheet surrounded by liquid methane has been computed using molecular dynamics in the Kirkwood-Buff formalism. We show that contrary to the fluid/fluid case, the solid/liquid case can lead to different structurations of the first fluid layer, leading to significantly different values of surface tension. Therefore we present a statistical approach that consists in running a series of molecular simulations of similar systems with different initial conditions, leading to a distribution of surface tensions from which an average value and uncertainty can be extracted. Our results suggest that these distributions converge as the system size increases. Besides we show that surface tension is not particularly sensitive to the choice of the potential energy cutoff and that long-range corrections can be neglected contrary to what we observed in the liquid/vapour interfaces. We have not observed the previously reported commensurability effect.

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