Gömülmüş atom yöntemi kullanarak CuNi alaşımının moleküler dinamik simulasyonu

Abstract

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ABSTRACTMOLECULAR DYNAMICS SIMULATION IN CuNi ALLOY USINGEMBEDDED ATOM METHODIn this work, molecular-dynamics simulations in CuNi alloy have been performed usingEmbedded-Atom Method (EAM) potential. This potential were obtained by a fit ofparameterized functions to experimental data of copper, nickel and CuNi. Based on theembedded-atom method, a constant-pressure, constant-temperature (NPT) moleculardynamics technique is applied to obtain an atomic description of crystallization processin CuNi alloy. By using radial distribution function the structure and crystallizationforming ability of this CuNi alloy is studied by quenching in the liquid at cooling rate4x1011 K/s. The simulations were performed with the system consisting of 1024 atoms ina cubic box with periodic boundary conditions along all the three directions. The typicaltime step is order of a few femtoseconds when the system settles down in a thermalequilibrium. Equations of motion are numerically integrated using the Verlet algorithm.For quenching experiment, the starting liquid state is obtained by heating the solidslowly through the liquids temperature. The system is melted and homogenized at atemperature above the liquids in the range of 1300-1550 K and then rapidly cooled downto room temperature.KEYWORDS: molecular dynamics simulation, embedded-atom method, Sutton-Chenpotential, CuNi Alloy.