Liquid properties of Pd-Ni alloys

Date

2004-07-01

Author

Kart, SO
Tomak, Mehmet
Uludogan, M
Cagin, T

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

187
views

0
downloads

Liquid properties of Pd-Ni metal alloys are computed by molecular dynamics (MD) simulation with the use of quantum SuttonChen potential (Q-SC) model. The thermodynamical, structural, and transport properties of the alloy are investigated. The melting temperatures for Pd-Ni system are predicted. The temperature and concentration dependence of diffusion coefficient and viscosity are reported. The transferability of the potential is tested by simulating the liquid state. The values of melting point are in excellent agreement with the experiment. Comparison of calculated structural and dynamical properties with the available experiments and other calculations shows satisfactory consistency.

Subject Keywords

EMBEDDED-ATOM-METHOD, NONEQUILIBRIUM MOLECULAR-DYNAMICS, FINNIS-SINCLAIR POTENTIALS, TRANSITION-METALS; SELF-DIFFUSION, THERMODYNAMIC PROPERTIES, TRANSPORT-COEFFICIENTS, COMPUTER-SIMULATION, FCC METALS, MODEL

URI

https://hdl.handle.net/11511/40551

Journal

JOURNAL OF NON-CRYSTALLINE SOLIDS

DOI

https://doi.org/10.1016/j.jnoncrysol.2004.03.121

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Solid and liquid properties of Pd-Ni metal alloys using quantum Sutton-Chen many-body potential Kart, SO; Uludogan, M; Cagin, T; Tomak, Mehmet (2003-09-12) The performance of the quantum Sutton-Chen many body potential on the solid and liquid properties of Pd-Ni fcc transition metal alloys is investigated by molecular dynamics simulations. Elastic constants, phonon dispersion relations and diffusion coefficients are studied. The melting temperatures of Pd-Ni alloys are predicted. The transferability of the potential is also tested by simulating the liquid state. Comparison of the molecular dynamics results with available experimental data shows that the quantu...
Mechanical properties of CdZnTe nanowires under uniaxial stretching and compression: A molecular dynamics simulation study Kurban, Mustafa; Erkoç, Şakir (2016-09-01) Structural and mechanical properties of ternary CdZnTe nanowires have been investigated by performing molecular dynamics simulations using an atomistic potential. The simulation procedures are carried out as uniaxial stretching and compression at 1 K and 300 K. The results demonstrate that the mechanical properties of CdZnTe ternary nanowires show significantly a dependence on size and temperature under uniaxial stretching and compression.
Thermal and mechanical properties of Pt-Rh alloys Dereli, G; Cagin, T; Uludogan, M; Tomak, Mehmet (1997-04-01) We utilize the many-body potentials developed by Sutton and Chen within the context of the tight-binding approach to study the bulk properties of metals and metal alloys in molecular dynamics (MD) simulations. In the simulations of Pt-Rh alloys we used the MD algorithms based on an extended Hamiltonian formalism from the works of Andersen, Parrinello and Rahman, Nose, Hoover, and Cagin. The simulator program that we use generates information about various physical properties during the run time, along with ...
Structural properties of indium phosphide nanorods: molecular dynamics simulations Nayir, Nadire; TAŞCI, EMRE; Erkoç, Şakir (2016-01-01) We study the structural properties of the indium phosphide nanorods of different thickness in zinc blende and wurtzite phases by performing classical molecular dynamics simulations using an inter-atomic potential. In addition to different temperatures, the nanorods are also investigated under strain and compression. When the stretch is applied, simulations reveal that the sequence of the irreversible structural transformation for the zinc blende nanorods is zinc blende -> rock salt -> wurtzite and the wurtz...
Structural Properties of Pristine and Defected ZnO Nanosheets Under Biaxial Strain: Molecular Dynamics Simulations Kilic, Mehmet Emin; Erkoç, Şakir (2016-02-01) Structural properties of defected zinc oxide nanosheets have been investigated by performing classical molecular dynamics simulations. An atomistic potential energy function has been used to represent the interactions among the atoms. Different types of defects (vacancy, exchange, Stone Wales like, line defect and ring-like) at the central region have been considered for the nanosheets. Strain has been applied to the generated ZnO nanostructures along both x- and y-axes, which has been realized at two diffe...

Citation Formats

S. Kart, M. Tomak, M. Uludogan, and T. Cagin, “Liquid properties of Pd-Ni alloys,” JOURNAL OF NON-CRYSTALLINE SOLIDS, pp. 101–108, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/40551.