CuAu ve $Cu_3Au$ Süper Alaşımların Bazı Termal Özelliklerinin Moleküler Dinamik Çalışması

Bu çalışmada, Parinello-Rahman (PR) Moleküler Dinamik (MD) benzetim (simülasyon)yöntemi kullanılarak CuAu ve Cu3Au düzenli intermetalik ikili alaşım sistemleri modellendi. Atomlararası etkileşimleri hesaplamak için potansiyel fonksiyonu olarak Sutton-Chen Gömülmüş Atom Metodu(GAM) kullanıldı. Potansiyel enerji fonksiyonunun ve Honeycutt-Andersen (HA) metodu ile elde edilenbağlı çiftlerin ısıtma sürecinde sıcaklıkla değişimleri incelendi. Ayrıca, model sistemlerin 300Ksıcaklıkta ve sıvı fazdaki yapısal özellikleri Radyal Dağılım Fonksiyonu (RDF) ile analiz edildi. Yapılananaliz yöntemleri sonucunda, model sistemlerin erime sıcaklıkları, örgü parametreleri ve potansiyelenerji değerleri gibi bazı fiziksel parametreleri elde edildi. Sonuç olarak benzetim yöntemi ile eldeedilen sonuçların deneysel veriler ile uyumlu olduğu tespit edildi.

Molecular Dynamics Study of Some Thermal Properties of CuAu and Cu3Au Super Alloys

In this study, the ordered CuAu and Cu3Au intermetallic binary alloy systems weremodelled by Parinello-Rahman (PR) Molecular Simulation method. As potential function, Sutton-ChenEmbedded Atom Method was used to calculate the interatomic interactions. The variations of potentialenergy function and the bonded pairs obtained with Honeycutt-Andersen (HA) method wereinvestigated during the heating process for systems. Also, the structural properties of model systems at300K temperature and liquid phase were analysed by using Radial Distribution Function (RDF). As aresult of analysis methods, some physical parameters such as the melting temperatures, latticeparameters and potential energy values were obtained. The results demonstrated that the simulationresults were compatible experimental data.

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