Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation

2021-08-01
Isik, M.
Sürücü, Gökhan
Gencer, A.
Hasanlı, Nızamı
The mechanical and anisotropic elastic properties of Bi12SiO20 (BSO) were investigated using density functional theory (DFT) calculations and nanoindentation. The calculated and experimentally observed XRD patterns of the compound were reported and the crystal structure of the BSO was determined to be cubic with the lattice constant of a = 1.025 nm. The second-order elastic constants and related polycrystalline elastic moduli (e.g. shear modulus, Young's modulus, Poisson's ratio, linear compressibility and hardness) were calculated. The calculated elastic constants indicated that BSO is mechanically stable and exhibits anisotropic characteristics. Moreover, the directional dependencies of sound wave velocities were investigated in three dimensions. Pressure-dependent bulk modulus was plotted at temperatures between 0 and 800 K. Hardness and Young's modulus were also determined by performing nanoindentation experiments on (222) and (631) planes of the BSO single crystal. The analyses of the experimental nanoindentation data resulted in hardness and Young's modulus values of 7.2 and 97.0 GPa, respectively. The results of DFT and nanoindentation were discussed throughout the paper. The results of the present paper would provide valuable information on the mechanical behaviours of the BSO for the optoelectronic device applications.
PHILOSOPHICAL MAGAZINE

Suggestions

Experimental and theoretical investigation of the mechanical characteristics of sillenite compound: Bi12GeO20
Sürücü, Gökhan; Işık, Mehmet; Gencer, Ayşenur; Hasanlı, Nızamı (2021-11-01)
The present study reports the mechanical and elastic characteristics of Bi12GeO20 (BGO) compound by experimental nanoindentation measurements and density functional theory (DFT) calculations. X-ray diffraction pattern of BGO was plotted and revealed diffraction peaks were associated with Miller indices of cubic crystalline structure with lattice constant of a = 10.304 Å. Two- and three-dimensional representations of Young’s modulus, linear compressibility, shear modulus and Poisson’s ratio were presented ac...
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds
Gencer, Ayşenur; Yılmaz, İnanç; Bayhan, Ülkü; Sürücü, Gökhan (2019-03-01)
The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
The spin effects on electronic, optical and mechanical properties of new ferromagnetic chalcopyrite: YMnS2
Yıldız, Buğra; Erkisi, Aytac; Sürücü, Gökhan (2022-05-15)
In this study, magnetic and electronic nature, optical behavior, and elasticity properties of YMnS2 compound have been investigated by using density functional theory (DFT). The compound belongs to the chalcopyrite family having tetragonal crystal structure with 122 (I-42d) space group. Firstly, the optimization process has been done for ferromagnetic, antiferromagnetic, and paramagnetic orders to find most stable magnetic order and the formation energies have been determined. Negative formation energies pr...
A comparative study of the electronic properties of aluminum nitride compounds
Mohammad, Rezek; Katırcıoğlu, Şenay (2016-01-01)
Electronic properties of aluminum nitride in wurtzite, zinc-blende, and rock-salt phases are investigated by a full potential-linearized augmented plane waves method based on density functional theory within standard local density approximation and its four improved versions. Local density approximation corrected by the generalized gradient functional of Perdew-Wang-Engel-Vosko is found to be more successful than the other generalized gradient functional approximations considered in this work for providing ...
Investigation of ruthenium-copper bimetallic catalysts for direct epoxidation of propylene: A DFT study
Kizilkaya, Ali Can; Senkan, Selim; Önal, Işık (2010-09-01)
Propylene epoxidation reactions are carried out on Ru-Cu(1 1 1) and Cu(1 1 1) surfaces with periodic density functional theory (DFT) calculations. Ru-Cu(1 1 1) surface is modeled as Cu(1 1 1) monolayer totally covering the Ru(0 0 0 1) surface underneath, in accordance with the literature. It is shown that the Ru-Cu(1 1 1) surface is ineffective for propylene oxide formation since it has a lower energy barrier (0.48 eV) for the stripping of the allylic hydrogen of propylene and a higher energy barrier (0.92 ...
Citation Formats
M. Isik, G. Sürücü, A. Gencer, and N. Hasanlı, “Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation,” PHILOSOPHICAL MAGAZINE, pp. 0–0, 2021, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/92014.