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

We study the structural stability and dynamical properties of Ar(H2)2 underpressure using first-principles and ab initio molecular dynamics techniques. Atlow temperatures, Ar(H2)2 is found to stabilize in the cubic C15 Lavesstructure (MgCu2) and not in the hexagonal C14 Laves structure (MgZn2) as ithas been assumed previously. Based on enthalpy energy and phonon calculations,we propose a temperature-induced MgCu2 -> MgZn2 phase transition that mayrationalize the existing discrepancies between the sets of Raman and infraredvibron measurements. Our AIMD simulations suggest that the melting line ofAr(H2)2 presents negative slope in the interval 60 < P < 110 GPa. We explainthe origin of this intriguing physical phenomenon in terms of decoupling of theAr and H2 degrees of freedom and effective thermal-like excitations arisingfrom coexisting liquid H2 and solid Ar phases.

Ab initio study of compressed Ar(H2)2: structural stability and anomalous melting