English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Molecular dynamics simulations provide a versatile framework to studyinterfacial heat transport, but their accuracy remains limited by the accuracyof available interatomic potentials. In the past, researchers have adopted theuse of analytic potentials and simple mixing rules to model interfacialsystems, with minimal justification for their use. On the other hand,contemporary machine learned interatomic potentials have greater complexity,but have not seen rigorous validation of interfacial heat transport properties.Moreover, when fitting to ab initio data, it is not known whether interfacesystems small enough to be tractable for density functional theory calculationscan produce reasonable interatomic force constants. These and related questionsare studied herein using a model Ge/GaAs system, with a particular focus on theharmonic force constants (IFC2s) of the interface. The ab initio IFC2s areshown to recover near bulk-like values ~ 1-2 nm away from the interface, whilealso exhibiting a complex relationship across the interface that likelyprecludes any successful application of mixing rules. Two different spectralneighborhood analysis potentials (SNAP) are developed to model the interface.One is fit to the total forces, while the other is only used to describe theanharmonicity, with a Taylor expansion used to describe the harmonic portion ofthe potential. Each potential, along with their merits and issues are comparedand discussed, which provides important insights for future work.

Development of Interatomic Potentials to Model the Interfacial Heat Transport of Ge/GaAs