相关论文: Ab initio calculation of the shock Hugoniot of bul…

We previously reported an experimental platform to induce a spherically-convergent shock in a sample using laser-driven ablation, probed with time-resolved x-ray radiography, and an analysis method to deduce states along the principal shock…

We develop a Continuous Hugoniot Method for the efficient simulation of shock wave fronts with molecular dynamics. This approach achieves a significantly improved efficiency in the generation of a dense sampling of steady-state shock front…

An anisotropic equation of state is proposed for accurate extrapolation of high-pressure shock Hugoniot states to other thermodynamics states for shocked single crystals and polycrystalline alloys. The proposed equation of state represents…

We report results of molecular dynamics simulation of shock wave propagation in silicon in [100], [110], and [111] directions obtained using a classical environment-dependent interatomic potential (EDIP). Several regimes of materials…

We describe a Continuous Hugoniot Method for the efficient simulation of shock wave fronts. This approach achieves significantly improved efficiency when the generation of a tightly spaced collection of individual steady-state shock front…

Path integral Monte Carlo simulations have been used to study deuterium at high pressure and temperature. The equation of state has been derived in the temperature and density region of 10000 < T < 1000000 K and 0.6 < rho < 2.5 gcm-3. A…

Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two…

We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the…

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…

The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature…

An anisotropic equation of state (EOS) is proposed for the accurate extrapolation of high-pressure shock Hugoniot (anisotropic and isotropic) states to other thermodynamic (anisotropic and isotropic) states for a shocked carbon-fibre epoxy…

Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…

The equation of state and the shock Hugoniot of deuterium are calculated using a first-principles approach, for the conditions of the recent shock experiments. We use density functional theory within a classical mapping of the quantum…

The principal Hugoniot of carbon, initially diamond, was measured from 3 to 80 TPa (30 to 800 million atmospheres), the highest pressure ever achieved, using radiography of spherically-converging shocks. The shocks were generated by…

Media composed of colliding hard disks (2D) or hard spheres (3D) serve as good approximations for the collective hydrodynamic description of gases, liquids and granular media. In the present study, the compressible hydrodynamics and shock…

This paper introduces a novel methodology for modeling stationary shock waves in porous materials, which employs the recently developed moving window technique. The core of this method is the iterative adjustment of the reference frame to…

Time-resolved radiography can be used to obtain absolute shock Hugoniot states by simultaneously measuring at least two mechanical parameters of the shock, and this technique is particularly suitable for one-dimensional converging shocks…

We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model based on the kernel method and Bayesian linear regression to…

We present a method for sampling microscopic configurations of a physical system distributed according to a canonical (Boltzmann-Gibbs) measure, with a constraint holding in average. Assuming that the constraint can be controlled by the…

We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…