The phase transition and structural, elastic, thermodynamic characteristics of CdSe1xTexalloys for allcompositions x (x = 0, 0.25, 0.5, 0.75, 1) in both hexagonal wurtzite (WZ) and cubic zinc-blende (ZB)are studied at zero K and zero pressure in emphasis of the Full Potential Linearized Augmented PlaneWave (FP-LAPW) approach, in accordance with the Density Functional Theory (DFT). This was insertedwithin the WIEN2k code, alongside a local density approximation (LDA) in order to consider theexchange-correlation functional. For all compositions the CdSe1xTexalloys were found to be mechani-cally stable for both phases ZB and WZ, and the strongest material among all structures is CdSe. Our find-ings reveal that the relation between elastic constants and the Te concentrations is not linear. Theinduced phase transition from ZB to WZ is studied at zero K, and the corresponding volume collapsesat the phase transition boundary are calculated for all compositions x (x = 0.0, 0.25, 0.50, 0.75). Ourresults show that for all compositions of the CdSe1xTexalloys, the stable phase is zinc-blende.Furthermore, the elastic characteristics of ZB and WZ phases of CdSe1xTexalloys, alongside elastic con-stants, bulk modulus and shear modulus were determined and assessed in comparison with other theo-retical and experimental findings available. A positive relationship was observed.Ó 2017 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-NDlicense

Title

Results in Physics

Publisher

Elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

0.946

Publication Type

Prtinted only

Volume

7

Year

2017

Pages

2213-2223