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

A method for the calculation of elastic constants in the NVT ensamble, usingmolecular dynamics (MD) simulation with a realistic many-bodyembedded-atom-model (EAM) potential, is studied in detail. It is shown that insuch NVT MD simulations, the evaluation of elastic constants is robust andaccurate, as it gives the elastic tensor in a single simulation which convergesusing a small number of time steps and particles. These results highlight theapplicability of this method in: (i) the calculation of local elastic constantsof non-homogeneous crystalline materials and (ii) in the calibration ofinteratomic potentials, as a fast and accurate alternative to the common methodof explicit deformation, which requires a set of consistent simulations atdifferent conditions. The method is demonstrated for the calculation of theelastic constants of copper in the temperature range of 0-1000K, and resultsagree with the target values used for the potential calibration. The variouscontributions to the values of the elastic constants, namely, the Born, stressfluctuation and ideal gas terms, are studied as a function of temperature.

Calculation of elastic constants of embedded-atom-model potentials in the NVT ensamble