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

Comparison of free energies between different phases and differentcompositions underlies the prediction of alloy phase diagrams. To allow directcomparison, consistent reference points for the energies or enthalpies arerequired, and the entropy must be placed on an absolute scale, yieldingabsolute free energies. Here we derive absolute free energies of liquids fromab-initio molecular dynamics (AIMD) by combining the directly simulatedenthalpies with an entropy derived from simulated densities and paircorrelation functions. As an example of the power of this method we calculatethe phase diagrams of two binary alkali metal alloys, Li-Na and K-Na, revealinga critical point and liquid-liquid phase separation in the former case, and adeep eutectic in the latter. Good agreement with experimental data demonstratesthe power of this simple method.

Ab-initio free energies of liquid metal alloys: application to the phase diagrams of Li-Na and K-Na