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

Year 2021, , 1939 - 1947, 01.09.2021

Fatih Ahmet Çelik

https://doi.org/10.21597/jist.822402

Abstract

In this study, the ordered CuAu and Cu3Au intermetallic binary alloy systems were modelled by Parinello-Rahman (PR) Molecular Simulation method. As potential function, Sutton-Chen Embedded Atom Method was used to calculate the interatomic interactions. The variations of potential energy function and the bonded pairs obtained with Honeycutt-Andersen (HA) method were investigated during the heating process for systems. Also, the structural properties of model systems at 300K temperature and liquid phase were analysed by using Radial Distribution Function (RDF). As a result of analysis methods, some physical parameters such as the melting temperatures, lattice parameters and potential energy values were obtained. The results demonstrated that the simulation results were compatible experimental data.

Keywords

Molecular dynamics, simulation, bonded pairs, embedded atom method

CuAu ve Cu3Au Süper Alaşımların Bazı Termal Özelliklerinin Moleküler Dinamik Çalışması

Abstract

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

Keywords

Moleküler dinamik, benzetim, bağlı çiftler, gömülmüş atom metodu

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