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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

In this paper we infer the structure of Pd40Ni40P20 from experimentaldiffraction data and ab initio interactions using Force Enhanced AtomicRefinement (FEAR). Our model accurately reproduces known experimentalsignatures of the system and is more efficient than conventional melt-quenchschemes. We critically evaluate the local order, carry out detailed comparisonsto extended X-ray absorption fine structure (EXAFS) experiments and alsodiscuss the electronic structure. We thoroughly explore the lattice dynamics ofthe system, and describe a vibrational localized-to-extended transition anddiscuss the special role of P dynamics. At low energies P is fully contributingto extended modes, but at higher frequencies executes local motion reminiscentof a rattler inside a cage of metal atoms. These highly localized vibrationalstates suggest a possible utility of these materials for thermoelectricapplications.

Ab initio inversion of structure and the lattice dynamics of a metallic glass: The case of Pd40Ni40P20