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

Here, we report orbital-free density-functional theory (OF DFT) moleculardynamics simulations of the displacement cascade in aluminum. The electroniceffect is our main concern. The displacement threshold energies are calculatedusing OF DFT and classical molecular dynamics (MD) and the comparison revealsthe role of charge bridge. Compared to MD simulation, the displacement spikefrom OF DFT has a lower peak and shorter duration time, which is attributed tothe effect of electronic damping. The charge density profiles clearly displaythe existence of depleted zones, vacancy and interstitial clusters. And it isfound that the energy exchanges between ions and electrons are mainlycontributed by the kinetic energies.

Orbital-Free Density-Functional Theory Simulations of Displacement Cascade in Aluminum