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

MAX phase family has been extended by the addition of late transition metalsat the A-site with the expectation of diverse functional properties, such asmagnetism and catalysis. Here, we present our systematic density functionalinvestigation on the phase stability and physical properties of newlysynthesized Ti2ZnX (X = C, N) phasesin comparison with conventional Ti2AlX (X =C, N).Due to smaller size of N as compared to C, the unit cell dimensionisreduced when C atoms are replaced by N atoms atthe X-site. The thermodynamic,mechanical and dynamical stabilities are validatedby estimating the formationenergies, elastic constants and phonon dispersions, respectively. The elasticproperties of Ti2ZnN are nearly isotropic while those of Ti2ZnC are completelyanisotropic. To understand the thin-film characteristicsin Ti2ZnX, the surfaceproperties with (001)-terminated slabs are investigated. Both Ti2ZnX bulk and(001)-surfaces exhibit metal-like electronic structure. There is a strongcovalent bonding between Ti-X and Ti-Zn atoms.Additional states are generatedat the Fermi level (EF) due to the unusual d-pstates hybridization between Tiand Zn atoms.The anisotropy in chemical bonding is confirmed by the cleavageenergy difference between Ti-X and Ti-Zn atoms. Here,Ti(X)-001 and Zn-001terminations are stable surfaces, however, in terms of chemical potentials,Zn-001 termination is the most favorable.

Unravelling the stability, electronic and physical properties in bulk and (001)-surfacesof newlysynthesized Ti2ZnX (X=C, N)MAX phases