Details

Autor(en) / Beteiligte

• Jamal, M.
• Bilal, M.
• Ahmad, Iftikhar
• Jalali-Asadabadi, S.

Titel

IRelast package

Ist Teil von

• Journal of alloys and compounds, 2018-02, Vol.735, p.569-579

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2018

Link zum Volltext

Quelle

Elsevier ScienceDirect Journals Complete

Beschreibungen/Notizen

• In this paper, we present the effectiveness of the IRelast package for the elastic constants (ECs) of crystals with different symmetries like Cubic, Hexagonal, Tetragonal, Orthorhombic, Rhombohedral and Monoclinic which are further used to investigate elastic and mechanical properties. The calculated results confirm the usefulness of the software by reproducing consistent experimental results. The reason for this competency is energy approach, where the calculated total ground state energy E(y,εij) is used for the calculations of the ECs. The software is also incorporated into the WIEN2K package. The purpose of the software is to provide a theoretical tool for researchers to calculate ECs of the unknown compounds and calculate ECs for experimentally measured ones for comparison purpose. •Elastic constants (ECs) of a solid are key parameters to determine its mechanical properties.•Our in-house developed, IRelast package, for the calculations of ECs is presented.•The effectiveness of the package for different crystal symmetries and compounds is demonstrated.•Different elastic and mechanical properties are calculated using the calculated elastic constants.•The calculated results are in good agreement with the experimental results.