Related papers: Thermal processing and enthalpy storage of an amor…
Classical molecular dynamics simulations of hydrogen plasmas have been performed with emphasis on the analysis of equilibration process. Theoretical basis of simulation model as well as numerically relevant aspects -- such as the proper…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T_g and T_c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1.…
Thermodynamical arguments are known to be useful in the construction of physically motivated Lyapunov functionals for nonlinear stability analysis of spatially homogeneous equilibrium steady states in thermodynamically isolated systems.…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We study the measure of complexity in solid Argon system from the time series data of kinetic energy of single Argon atoms at different equilibrated temperatures. To account the inherent multi-scale dependence of the complexity, the…
The improvements of the knowledge of the seismic structure of the inner core and the complexities thereby revealed ask for a dynamical origin. Sub-solidus convection was one of the early suggestions to explain the seismic anisotropy, but it…
Ability of dynamical systems to relax to equilibrium has been investigated since the invention of statistical mechanics, which establishes the connection between dynamics of many-body Hamiltonian systems and phenomenological thermodynamics.…
We reveal a correspondence between temperature and integrability-breaking in classical and quantum many-body systems through the lens of geometry and adiabatic transformations. Decreasing the temperature, obtained in a standard way through…
Compacted unsaturated swelling clay is often considered as a possible buffer material for deep nuclear waste disposal. An isotropic cell permitting simultaneous control of suction, temperature and pressure was used to study the…
Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are…
Recent numerical simulations of a disordered system (Preprint arXiv:condmat/0307554) have shown the existence of two different relaxational processes (called stimulated and spontaneous) characterizing the relaxation observed in structural…
Thermal conductivity of a model glass-forming system in the liquid and glass states is studied using extensive numerical simulations. We show that near the glass transition temperture, where the structural relaxation time becomes very long,…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Normal mode decomposition of atomic vibrations has been used to provide microscopic under-standing of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their…
We report on dynamic effects associated with thermally-annealing amorphous indium-oxide films. In this process the resistance of a given sample may decrease by several orders of magnitude at room-temperatures, while its amorphous structure…
We study the shear induced fluidization of amorphous solids subjected to external loading by investigating the relaxation dynamics of the deformed states using computer simulation. A simple shear deformation is employed at constant rate to…
We present tight-binding molecular dynamics simulations of the structural modifications that result from the "thermal spike" that occurs during the passage of a heavy fast ion through a thin diamond or amorphous carbon layer, and the…
Molecular dynamics simulation is used to investigate the crystallization of a classical two-dimensional electron system, in which electrons interact with the Coulomb repulsion. From the positional and the orientational correlation…