Computer Simulation in Materials Science 1991
DOI: 10.1007/978-94-011-3546-7_2 View full text |Buy / Rent full text
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Shuichi Nosé
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“…After an equilibration phase of 1000 time steps a t 300 K for each configuration, runs were performed at temperatures up to 1200 K doing 5000 t o 10000 time steps a t each temperature. The temperature was controlled by the Nosh-thermostat method [8]. We also made some runs starting with an fcc lattice at high temperatures and cooling slowly down.…”
Section: Methodsmentioning
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“…After an equilibration phase of 1000 time steps a t 300 K for each configuration, runs were performed at temperatures up to 1200 K doing 5000 t o 10000 time steps a t each temperature. The temperature was controlled by the Nosh-thermostat method [8]. We also made some runs starting with an fcc lattice at high temperatures and cooling slowly down.…”
Section: Methodsmentioning
“…54,55 To generate liquid-phase configurations, a total of seven MD simulations are run in cubic simulation cells with periodic boundary conditions in the NVT ensemble. The Nose−Hoover thermostat 60 is used to maintain a temperature of 313.0 K, using an associated damping frequency of 10 13 s −1 . To determine the simulation volumes for the NVT trajectories, a total of three NPT simulations are performed on the charge-neutral EC, DMC, and EC:DMC systems.…”
Section: Configurational Samplingmentioning
“…For the Lennard-Jones interaction between all other unlike atoms, the geometric [24] rule was applied. All simulations were performed with a modified version of the DL POLY [25] molecular dynamics package in the NpT ensemble (p 1 bar and T 300 K) using a Nose ¬ ± Hoover [26,27] thermostat and barostat in the Melchionna et al [28] implementation. An isotropic average pressure was used for the coupling with the desired external pressure as it is common in other studies of systems with interfaces.…”
Section: Simulation Detailsmentioning