Unal DOMEKELI, Murat CELTEK, Sedat SENGUL

Moleküler Dinamik Benzetim Yöntemi ile Isıtma İşlemi Sırasında Platin Metalinin Yapısal Gelişimi ve Erime Noktası Üzerine Atomlar-arasıPotansiyel Etkisinin Araştırılması

Bu çalışmada, farklı atomlar-arası potansiyeller ve klasik moleküler dinamik (MD) benzetimleri kullanılarak,yüzey merkezli kübik (fcc) yapıya sahip platin (Pt) elementinin taban durumdan başlayıp erime noktasının hemenüzerindeki bir sıcaklık aralığındaki fiziksel özellikleri ve atomik yapısının devinimi detaylı bir şekildeincelenmiştir. Artan sıcaklığa bağlı olarak katı sistemin yapısal gelişimini analiz etmek ve erime noktasınıbelirlemek için çiftler dağılım fonksiyonu (PDF), enerji-sıcaklık (E-T), örgü parametresi-sıcaklık (a-T), doğrusaltermal genleşme katsayı-sıcaklık (CLTE-T) eğrileri ve çift analiz yöntemi gibi analiz yöntemleri kullanıldı. Tümpotansiyeller için MD benzetiminin sonuçlarının analizinden elde edilen veriler daha önce rapor edilen deneyselveya teorik verilerle karşılaştırılmış ve tartışılmıştır. Farklı atomlar-arası potansiyellerle elde edilen sonuçlarçoğunlukla birbirleri ile tutarlı olmasına rağmen, farklılık gösterdikleri noktalar da bulunmaktadır. Özellikle,sistemin erime noktasının belirlenmesi konusunda, her bir potansiyelin farklı erime sıcaklıkları ürettiğigözlenmiştir. Tüm potansiyel enerji fonksiyonlarında ortak olarak, artan sıcaklıkla birlikte fcc yapıyı temsil eden1421 bağlı çiftlerinin sayısı azalmış ve bu çiftlerin büyük bir bölümünün özellikle kusurlu icosahedra (deficos) vekusurlu fcc yapıyı temsil eden 1541 ve 1431 bağlı çiftlerine dönüştüğü görülmüştür. Pt elementi için burada elealınan potansiyellerin bazıları düşük bazıları ise yüksek sıcaklık aralığındaki fiziksel özellikleri açıklamada başarılıolurken, Sheng ve arkadaşları tarafından öne sürülen gömülü atom metot potansiyeli (EAM1) ve sıkı-bağlı (TB)potansiyelinin saf Pt elementinin geniş sıcaklık ölçeğinde ele alınan tüm özelliklerini açıklamada diğerlerine göredaha başarılı olduğu görülmüştür.

Investigation of the Effect of Interatomic Potential on the Structural Development and Melting Point of Platinum Metal During the Heating Process by Molecular Dynamic Simulation Method

In this study, the evolution of atomic structure and physical properties of platinum (Pt) element with face centered cubic (fcc) structure starting from the ground state to high temperatures higher than its melting point have been comprehensively analyzed by using molecular dynamics (MD) simulation method in conjunction with five different interatomic many-body potentials. Analysis methods such as pair distribution function (PDF), energytemperature (E-T), lattice parameter-temperature (a-T), coefficient of linear thermal expansion – temperature (CLTE-T) curves and pair analysis method have been used to analyze the structural development of the solid system depending on the increasing temperature and to determine the melting point. The data obtained from the analysis of the results of the MD simulation for all potentials have been compared and discussed with the previously reported experimental or theoretical data. Although the results obtained with different interatomic potentials are mostly consistent with each other, there are also points where they differ. In particular, in thedetermination of the melting point of the system, it has been observed that each potential yields different melting temperatures. The number of 1421 bonded pairs representing the fcc structure has been decreased with increasing temperature, and the most of them have transformed into 1541 and 1431 bonded pairs, which represent defect icosahedra (deficos) and defect fcc structure. While some of the potentials considered in here for the Pt element have been successful in explaining the physical properties in the low temperature range and others in the high temperature range, results revealed that the embedded atom method potentials proposed by Sheng et al. (EAM1) and the tight-binding (TB) potentials successfully predict all properties discussed in wide temperature range.

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