Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds

Gencer, Ayşenur
Yılmaz, İnanç
Bayhan, Ülkü
Sürücü, Gökhan
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, and Poison’s ratio have been calculated. Ionic character has been found for Cr2AB compounds. Also, Cr2AlB is a brittle material while Cr2SiB and Cr2PB are ductile materials. In addition, the elastic anisotropy has been visualized in detail by plotting the directional dependence of linear compressibility, Poisson ratio, Young’s and Shear moduli. Furthermore, electronic band structures and corresponding partial density of stated have been examined and it has been found that these compounds have metallic character. Moreover, the phonon dispersion curves as well as corresponding phonon partial density of states (PDOS) have been obtained. This study is the first investigation of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) and could lead to the future studies.
Avrupa Bilim ve Teknoloji Dergisi


Quantum mechanical treatment of fullerene-based systems doped with various metal and non-metal elements as prospective spin-qubits
Polad, Serkan; Erkoç, Şakir; Department of Micro and Nanotechnology (2010)
In this thesis, We have calculated the optimized geometries, electronic structures and spin distributions of metal and non-metal elements Li, Na, N and P doped C60 fullerene dimers and trimers with different spin multiplicities using hybrid density functional theory (DFT) at the B3LYP/6-31G level of theory. Natural population analysis and Mulliken population analysis show that non-metal elements (N, P) inside the C60 fullerene dimers and trimers are well isolated and preserve their electronic structures whi...
Zirconium microclusters: molecular-dynamics simulations and density functional calculations
Bastug, T; Erkoç, Şakir; Hirata, M; Tachimori, S (2000-09-01)
Structural stability and energetics of zirconium microclusters Zr, (n = 3-13) have been investigated by molecular-dynamics simulations and density functional calculations. A semi-empirical modelpotential energy function has been parametrized for the zirconium element by using the dimer interaction potential energy profile of Zr-2, which is calculated by the relativistic density functional method. Stable structures of the microclusters for n = 3-13 have been determined by a molecular-dynamics simulation. Rel...
Evaluation of mechanical properties of Bi12SiO20 sillenite using first principles and nanoindentation
Isik, M.; Sürücü, Gökhan; Gencer, A.; Hasanlı, Nızamı (2021-08-01)
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 ...
Investigation of structural, electronic, anisotropic elastic, and lattice dynamical properties of MAX phases borides: An Ab-initio study on hypothetical &ITM(2)AB&IT (M = &ITTi&IT, &ITZr&IT, & A = &ITAl&IT, &ITGa&IT, &ITIn&IT) compounds
SÜRÜCÜ, GÖKHAN (2018-01-01)
The structural, electronic, anisotropic elastic, and lattice dynamical properties of the M(2)AB (M = Ti, Zr, Hf; A = Al, Ga, In) compounds belong to the family of MAX phases have been investigated by accomplishing the first principles density functional theory (DFT) calculations with utilizing the generalized-gradient approximation (GGA). Structural parameters, formation enthalpies, and X-ray diffraction patterns have been calculated for all compounds. Electronic band structure and corresponding density of ...
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation
Ozisik, Haci; Deligoz, Engin; Sürücü, Gökhan; Ozisik, Havva Bogaz (2016-07-01)
The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elastic parameters are calculated from the single elastic constants via the Voigt-Reuss-Hill approximations. Subsequently, the ductility and brittleness are character...
Citation Formats
A. Gencer, İ. Yılmaz, Ü. Bayhan, and G. Sürücü, “Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds,” Avrupa Bilim ve Teknoloji Dergisi, pp. 351–359, 2019, Accessed: 00, 2021. [Online]. Available: