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

The structural parameters, electronic structures, and mechanical and thermodynamic properties of TaSi 2  under different pressures have been completely explored by a combination of density functional theory and quasi-harmonic Debye model. Results show that our computed structural parameters and elastic constants are in consistency with available experimental findings and previous theoretical calculations. The electronic structures of TaSi 2  under different pressures including band structures and density of states are reported. It turns out that TaSi 2  should be metallic. The elastic constants  C ij  , bulk modulus  B , shear modulus  G , Young’s modulus  E , Poisson’s ratio ν,  B / G , Debye temperature θ, and wave velocities under pressures are also evaluated successfully. The calculated  C ij   obeys the Born–Huang stability criterion, which demonstrates that TaSi 2  is mechanically stable under different pressures. More interestingly, the three-dimensional surface constructions and projections of  E  and  B  under different pressures are also systematically evaluated. With the increase of applied pressure, TaSi 2  exhibits subtle anisotropy under zero pressure, and the anisotropy strengthened. Finally, the dependence of the thermodynamic properties on pressure/temperature is obtained and analyzed for the first time.

Theoretical Prediction on the Structural, Electronic, Mechanical, and Thermodynamic Properties of TaSi 2 with a C40 Structure Under Pressure