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2 Journal of Achievements in Materials and Manufacturing Engineering

2 2008

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Molecular dynamics study of Cu-Pd ordered alloys

Özdemir Kart S., Erbay A., Kiliç H., Cagin T., Tomak M.

Journal of Achievements in Materials and Manufacturing Engineering

2008

Vol. 31, nr 1

41-46

Purpose: The goal of the paper is to study the molecular dynamics of Cu-Pd ordered alloys. Design/methodology/approach: The thermal and mechanical properties of Cu, Pd pure metals and their ordered intermetallic alloys of Cu3Pd(L12) and CuPd3(L12) are studied by using the molecular dynamics simulation. The melting behavior of the metals considered in this work is studied by utilizing quantum Sutton-Chen (Q-SC) many-body potential. The effects of temperature and concentration on the physical properties of Cu-Pd system are analyzed. Findings: A wide range of properties of Cu, Pd pure metals and their Cu3Pd and CuPd3 ordered intermetallics is presented. It was found that this potential is suitable to give the general characteristics of the melting process in these systems. Practical implications: The simulation results such as cohesive energy, density, elastic constants, bulk modulus, heat capacity, thermal expansion and melting points are in good agreement with the available experimental data and other theoretical calculations. Originality/value: To the best our knowledge this work presents, for the first time, a wide range of physical properties of alloys focusing on Cu-Pd ordered compounds.

Mechanical and electronical properties of ZnS under pressure

Bilge M., Özdemir Kart S., Kart H. H., Cagin T.

Journal of Achievements in Materials and Manufacturing Engineering

2008

Vol. 31, nr 1

29-34

Purpose: The wide-gap semiconductor materials are very important for application in the fields of optical device technology. ZnS is wide-gap semiconductor that is attractive material due to the polymorphic structural transformation and it is suitable semiconductor for applications in infrared optics, ultraviolet laser devices, electronic image display, high-density optical memory, solar cell etc. The goal is to evaluate mechanical and electrical properties of ZnS dunder pressure. Design/methodology/approach: We report ab-initio calculations of lattice constants, bulk modulus and elastic constants of the B1 (rocksalt), B3 (zincblende) and B4 (wurtzite) structures of ZnS. Ab-initio calculations are based on the density functional theory (DFT) within generalized gradient approximation (GGA) for the exchange-correlation potential. Findings: Phase transition pressures from B4 phase to B3 phase, from B3 phase to B1 phase and from B4 phase to B1 are predicted from intersection of the enthalpy-pressure data for the three phases. These results are consistent with the experimental and other theoretical calculations. Mechanical properties of ZnS under high pressure are also calculated. It is seen that the mechanical properties of ZnS under high pressure are quite different from those ambient condition. The band structure, density of states (DOS) and energy gaps are also given for B3 structure of ZnS. Research limitations/implications: The results are compared with the previous theoretical and experimental data. Originality/value: Evaluation of mechanic and electronical properties of ZnS under pressure.