Physical properties of Pd, Ni metals and their binary alloys

Özdemir Kart, Sevgi
The Sutton Chen and quantum Sutton Chen potentials are used in molecular dynamics simulations to describe the structural, thermodynamical, and transport properties of Pd, Ni and their binary alloys in solid, liquid, and glass phases. Static properties including elastic constants, pair distribution function, static structure factor, and dynamical properties consisting of phonon dispersion relation, diffusion coefficient, and viscosity are computed at various temperatures. The melting temperatures for Pd-Ni system are obtained. The transferability of the potentials is tested by simulating the solid and liquid states. The eutectic concentration Pd0.45Ni0.55 is quenched at four different cooling rates. The system goes into glass formation at fast cooling rates, while it evolves to crystal at slow cooling rate. Comparison of calculated structural and dynamical properties with the available experiments and other calculations shows satisfactory consistency.


Erkoç, Şakir (Springer Science and Business Media LLC, 1991-01-01)
The structural stability and energetics of carbon, silicon, and germanium microclusters containing 3-7 atoms have been investigated by using a recently developed empirical many-body potential energy function (PEF), which comprises two- and three-body atomic interactions. The PEF satisfies both bulk cohesive energy per atom and bulk stability exactly. It has been found that the most stable C3-4 microclusters are linear with D-infinity-h symmetry but C5-7 microclusters are planar with D(nh) symmetry. Silic...
Study of one dimensional position dependent effective mass problem in some quantum mechanical systems
Bucurgat, Mahmut; Sever, Ramazan; Department of Physics (2008)
The one dimensional position dependent effective mass problem is studied by solving the Schrödinger equation for some well known potentials, such as the deformed Hulthen, the Mie, the Kratzer, the pseudoharmonic, and the Morse potentials. Nikiforov-Uvarov method is used in the calculations to get energy eigenvalues and the corresponding wave functions exactly. By introducing a free parameter in the transformation of the wave function, the position dependent effective mass problem is reduced to the solution ...
Dispersive optical constants of Tl2InGaSe4 single crystals
Qasrawi, A. F.; Hasanlı, Nızamı (IOP Publishing, 2007-09-01)
The structural and optical properties of Bridgman method grown Tl2InGaSe4 crystals have been investigated by means of room temperature x-ray diffraction, and transmittance and reflectance spectral analysis, respectively. The x-ray diffraction technique has shown that Tl2InGaSe4 is a single phase crystal of a monoclinic unit cell that exhibits the lattice parameters of a = 0.77244 nm, b = 0.64945 nm, c = 0.92205 nm and beta = 95.03 degrees . The optical data have revealed an indirect allowed transition band ...
Electronic, mechanical and lattice dynamical properties of YXB4 (X = Cr, Mn, Fe, and Co) compounds
CANDAN, ABDULLAH; SÜRÜCÜ, GÖKHAN; Gencer, Ayşenur (IOP Publishing, 2019-12-01)
In this study, the physical such as structural, electronic, anisotropic elastic and lattice dynamic properties of YXB4 (X = Cr, Mn, Fe and Co) compounds have been investigated. The electronic properties including band structure and corresponding partial density of states for YXB4 have been calculated. YFeB4 and YCoB4 compounds are found to have metallic behavior while YCrB4 and YMnB4 have semiconductor behavior. Also, the compounds are found to be as non-magnetic materials. The calculated elastic constants ...
Quantum chemical treatment of Li/Li+ doped defected carbon nanocapsules
Pekoez, Rengin; Erkoç, Şakir (Elsevier BV, 2008-06-01)
Structural and electronic properties of and () doped mono-vacancy defected carbon nanocapsule (CNC) systems have been investigated theoretically by performing semi-empirical self-consistent-field (SCF) molecular orbital (MO) and density functional theory (DFT) methods. Semi-empirical SCF MO method at PM3 level has been considered to optimize fully the geometry of the CNCs in their ground states. The total energies of these structures were calculated using B3LYP exchange-correlation functional in DFT metho...
Citation Formats
S. Özdemir Kart, “Physical properties of Pd, Ni metals and their binary alloys,” Ph.D. - Doctoral Program, Middle East Technical University, 2004.