Structural, mechanical, thermodynamic and electronic properties of AgIn₂ and Ag₃In intermetallic compounds: ab initio investigation

Abstract

The structural, mechanical, thermodynamic and electronic properties of two Ag-In phase crystals, i.e., AgIn 2 and Ag 3 In intermetallic compounds (IMCs), are explored using ab initio calculations within the generalized gradient approximation. The optimized lattice constants of AgIn 2 and Ag 3 In crystals are first investigated in the study. Next, the elastic constants of the two single crystal structures as well as their associated polycrystalline elastic properties, such as bulk modulus, Young's modulus, shear modulus and Poisson's ratio, are predicted through Voigt-Reuss-Hill approximation. The mechanical characteristics of these two crystals, such as ductile-brittle characteristic and elastic anisotropy, are further assessed by way of the calculation of the Cauchy pressures, Zener anisotropy factor and directional Young's modulus. Additionally, the temperature-dependence of Debye temperature and heat capacity are obtained according to a quasi-harmonic Debye model, and their band structures and density of states profiles are evaluated through analysis of electronic characteristics.The calculation results show that these two IMC crystals are not only an elastically 2 anisotropic, low stiff and very ductile material but also a conductor. The elastic anisotropy, mechanical property, Debye temperature and heat capacity of Ag 3 In all surpass those of AgIn 2 , and also, Ag 3 In tends to be much stiffer than AgIn 2 . Furthermore, the heat capacity of these two crystals strictly follows with the well-known T 3 -law at temperature below the Debye temperature and would reach the Dulong-Petit limit at temperature above the Debye temperature.

Surface Embedded Metal Nanowire–Liquid Metal–Elastomer Hybrid Composites for Stretchable Electronics

“…The Ag−In bonding, in addition to the Ga−In bonding, provides mechanical robustness and the large deformability of the Ag−In−Ga system. 25,46,54,55 Mechanical robustness of the sequential hybrid composite was investigated. Two types of tests, scratching and peeling, were carried out on 1:2.4 (w/w) AgNW-LM-PDMS sequential hybrid composite, as well as with the AgNW-PDMS and LM-PDMS composites for comparison.…”

“…We reason that the high affinity between Ag and In can improve the adhesion between AgNWs and LMPs in the film by anchoring LMPs to AgNWs. The Ag–In bonding, in addition to the Ga–In bonding, provides mechanical robustness and the large deformability of the Ag–In–Ga system. ,,, …”

Silver and Gold Containing Compounds of p-Block Elements As Perspective Materials for UV Plasmonics

“…A comprehensive study of the compositional dependence of the complex permittivity of thin films with compositions close to the intermetallic compounds Ag 3 In, Ag 9 In 4 , and AgIn 2 is seen in the work of Todorov et al 35 The real part of the complex permittivity of the thin layers is negative in the entire studied spectral interval of 0.6–6.5 eV, which is in agreement with the calculated density of electron states. 107 The dispersion parameters suggest that the values of ε′ become positive at higher energies. 35 The analysis of the Lorentzian component of the dielectric function shows intense interband transitions in the visible spectral region in the interval 1.7–2.2 eV.…”

“…The different position of the peak is due to the difference in the electronic transitions, which can be seen from the band structure of these compounds, as the considered elements have a different number of p electrons in their last electron shell. The band structure and density of electron states of Ag 3 In and AgIn 2 are given by Yu et al 107 An overlap of the 5s and p electron levels of indium with the 4d level of silver creates a broad band of electronic states below the Fermi level and the possibility of orbital hybridization. According to the obtained result, the density of states (DOS) is different from zero at the Fermi level, which determines the metallic character of these crystals.…”