Abstract
Molecular dynamics simulations have been extensively used to study phonons and gain insight, but direct comparisons to experimental data are often difficult, due to a lack of accurate empirical interatomic potentials for different systems. As a result, this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling techniques. Here, we present a general method for specifically optimizing empirical interatomic potentials from ab initio inputs for the study of phonon transport properties, thereby resulting in phonon optimized potentials. The method uses a genetic algorithm to directly fit the empirical parameters of the potential to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.
Highlights
Over the last 25 years, the usage of molecular dynamics (MD) simulations to study phonons has grown markedly
It should be emphasized that the empirical interatomic potentials (EIPs) is the most important aspect of a classical MD simulation, because it contains all the physics and in essence, a classical MD simulation is merely a way of sampling the EIP when the atoms reside in the phase space that the EIP was designed for
For many semiconductors it is well known that long range interactions are important,[35] yet the most popular EIPs such as Tersoff,[36] Stillinger–Weber (SW),[37] the environment-dependent interatomic potential[24] and others are restricted to first nearest neighbors
Summary
Over the last 25 years, the usage of molecular dynamics (MD) simulations to study phonons has grown markedly.
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