Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: J.Q. Broughton, C.A. Meli, P. Vashishta, and R.K. Kalia (1997), "Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices", Physical Review B56(2), 611-618. DOI: 10.1103/physrevb.56.611.
Abstract: Current experimental research aims to reduce the size of quartz crystal oscillators into the submicrometer range. Devices then comprise multimillion atoms and operating frequencies will be in the gigahertz regime. Such characteristics make direct atomic scale simulation feasible using large scale parallel computing. Here, we describe molecular-dynamics simulations on bulk and nanoscale device systems focusing on elastic constants and flexural frequencies. Here we find (a) in order to achieve elastic constants within 1% of those of the bulk requires approximately one million atoms; precisely the experimental regime of interest; (b) differences from continuum mechanical frequency predictions are observable for 17 nm devices; (c) devices with 1% defects exhibit dramatic anharmonicity. A subsequent paper describes the direct atomistic simulation of operating characteristics of a micrometer scale device. A PAPS cosubmission gives algorithmic details.