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Phonon Optimized Potentials

Andrew Rohskopf, Hamid R. Seyf, Kiarash Gordiz, Asegun Henry
(Submitted on 7 Oct 2016)

Molecular dynamics (MD) 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 empirical interatomic potentials (EIPs) 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 EIPs from ab initio inputs for the study of phonon transport properties, thereby resulting in phonon optimized potentials (POPs). The method uses a genetic algorithm (GA) to directly fit to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.

https://arxiv.org/abs/1610.02353

Future work will involve using POPs for alloys and disordered systems in order to study thermal transport, since the asymmetry of these systems render them computationally intractable to be studied directly by current ab initio methods.16 The creation of POPs will also allow for the study of thermal transport using MD, with much greater fidelity, enabling direct comparisons with experiments, when some of the most general methodologies are employed.33,36 Also of critical importance is the fact that the POPs methodology can be used for fields outside of thermal transport. For example, functional forms such as REAXFF57 can be used in the context of the study of chemical reaction kinetics, and common functional forms used herein can be optimized using the same algorithm to study defects, grain boundaries, interfaces and surfaces by first fitting to the most closely accessible DFT configurations. In this way, it is anticipated that the POPs methodology can serve as a significant advancement in many other areas of science/engineering, beyond that of thermal transport, since phonons are important for many other non-heat transfer centered phenomena as well.58

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By now if you have read the tread you have realized we are so far down the rabbit hole that Alice is coming over to dance with us! Georgia Tech leader holds one of the highly respected scientific Chairs that only a few worldwide are graced with. Leading to the understanding of foundational energy transfer and the possibility of piezoelectricity being a real and viable option.

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