Erratum: Free energies of iron phases at high pressure and temperature: Molecular dynamics study [Phys. Rev. B <b>104</b> , 104103 (2021)]

Thermal conductivity of solid argon at high pressure and high temperature: a molecular dynamics study.

The thermal conductivity of solid argon at high-pressure (up to 50 GPa) and high-temperature (up to 2000 K) has been calculated by equilibrium molecular dynamics simulations using the Green-Kubo formalism and an exponential-6 interatomic potential. A simple empirical expression is given for its pressure and temperature dependence. The results are compared with predictions based on kinetic theor...

Molecular dynamics at constant temperature and pressure.

approved: enri J.F. Jansen Molecular dynamics is a technique in which the trajectories of a group of particles are calculated as a function of time by integrating the equations of motion. In this thesis we study the use of molecular dynamics for atoms in a crystal. A model is introduced which describes interactions of a physical system with an external heat reservoir in molecular dynamics simul...

Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon

We calculate the free energies of unstable stacking fault ~USF! configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed environment-dependent interatomic potential ~EDIP!. We employ the molecular dynamics ~MD! adiabatic switching method with appropriate periodic boundary conditions and restrictions to atomic motion that guarantee...

Molecular carbon dioxide at high pressure and high temperature

A molecular dynamics simulation study of the pressure-volume-temperature behavior of polymers under high pressure.

Isothermal compression of poly (dimethylsiloxane), 1,4-poly(butadiene), and a model Estane (in both pure form and a nitroplasticized composition similar to PBX-9501 binder) at pressures up to 100 kbars has been studied using atomistic molecular dynamics (MD) simulations. Comparison of predicted compression, bulk modulus, and U(s)-u(p) behavior with experimental static and dynamic compression da...