Investigation of heating process of pure calcium element by molecular dynamics simulation method

Abstract

In the study, the structural and some physical properties of pure calcium (Ca) during the heating process were investigated by classical molecular dynamic (MD) simulations method by using the embedded atom method (EAM) and tight-binding (TB) many body potentials. During this process, different analysis methods such as energy-, lattice parameter-, density-temperature curves, pair distribution function, structure factor and Honeycutt-Andersen (HA) method were used to examine the changes in physical parameters and atomic structure. The results obtained for both potentials were compared with appropriate experimental and other MD simulation results reported in the literature and discussed together. It has been observed that the EAM potential in a wide temperature range produces more successful results than the TB potential. HA results showed that especially 1541 and 1551 type quintet clusters and 1431 type quartet clusters play more effective roles in the melting process of the system.

Keywords

• Calcium
• Honeycutt-Andersen Method
• Molecular Dynamics
• Embedded atom method
• Tight-binding potential

Saf Kalsiyum Elementinin Isıtma Sürecinin Moleküler Dinamik Benzetim Yöntemi ile İncelenmesi

Abstract

Çalışmada, gömülü atom metot (EAM) ve sıkı-bağ (TB) çok cisim potansiyelleri kullanılarak, ısıtma süreci boyunca saf kalsiyum (Ca) elementinin yapısal ve bazı fiziksel özellikleri klasik moleküler dinamik (MD) benzetim yöntemi ile incelendi. Bu süreç boyunca fiziksel parametrelerde ve atomik yapıda meydana gelen değişimleri incelemek için, enerji-, örgü parametresi-, yoğunluk-sıcaklık eğrileri, çiftler dağılım fonksiyonu, yapı faktörü ve Honeycutt-Andersen (HA) metodu gibi farklı analiz yöntemleri kullanıldı. Her iki potansiyel için elde edilen sonuçlar, literatürde rapor edilen uygun deneysel ve diğer MD benzetim sonuçları ile karşılaştırıldı ve birlikte tartışıldı. Geniş sıcaklık aralığında EAM potansiyelinin, TB potansiyeline göre daha başarılı sonuçlar ürettiği gözlenmiştir. HA sonuçları, sistemin erime sürecinde özellikle 1541 ve 1551 tipi beşli kümelerin, sıvı bölgede ise 1431 tipi dörtlü kümelerin daha etkin roller üstlendiğini göstermiştir

Keywords

• Kalsiyum
• Moleküler Dinamik
• Honeycutt-Andersen Metodu
• Gömülü atom metodu
• Sıkı-bağ potansiyeli

Thanks

Çalışma esnasında analizler ile ilgili destekleri için Doç. Dr. Sedat ŞENGÜL'e, değerli yorumları için Dr. Ünal DÖMEKELİ'ye ve yardımları için Dr. Vildan GÜDER'e teşekkür ederim.

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