A Pseudopotential Study of Structural, Mechanical, and Lattice Dynamics Behavior of the Binary Intermetallic Yttrium Tristannide YSn3

Abstract

A theoretical study of many physical properties, namely structural stability, electronic, mechanical stability, and phonon properties of the nonmagnetic intermetallic compound is realized using the density functional theory (DFT) calculations. The structural properties are calculated in many phases, specifically, , , , and structures. The results show that crystallizes in the structure at ambient conditions, whereas the energy difference between the and structures is very weak and in the order of thermal energy at room temperature, which suggests the may also coexist in this structure. The single‐crystal elastic constants for different phases at zero pressure are computed, and main mechanical quantities are derived. The mechanical stability criteria predict that the crystal in the structure is stable when pressure is below 18.68 and 4.61 GPa for the and phases of . The phonon dispersion relations and their projected density of states are investigated. The titled compound is found to be dynamically and mechanically stable in the and Al3Ti prototype phases under ambient conditions. As far as the authors know, high‐pressure features of have not yet been explored neither experimentally nor theoretically.