The Investigations under the Hydrostatic Pressure of the Crystal and Glass Phase Transformation Temperatures of the Fe Element: A Molecular Dynamic Simulations Study

Abstract

In this study, the liquid Fe model system, which consists of 4000 atoms with molecular dynamic simulation method, is cooled under 0 GPa, 5 GPa, 7 GPa pressure values with 1x1012 K / s and 1x1013 K / s cooling rates, and the different unit cell atomic atomic structure formed by crystal and glass transition temperatures in the structure. clusters were tried to be determined. The Embedded Atom Method, which is based on many body interactions, was used in the calculation of interactions between atoms. It was seen that the pressure increase had an effect on the formation of crystal and amorphous structures in Fe cooled from the liquid phase and the transition temperatures to these structures. Binding energy per unit atom and the Wendt-Abraham parameter were used to determine the crystal and amorphous phase transition (Tg) temperatures. In addition, the percentage of different unit cell structures formed in the Fe model system during solidification from the liquid phase was determined using the Ackland-Jones analysis method.

Keywords

• Crystal and Glass Transition Temperature
• Molecular Dynamics Simulation
• Embedded Atom Method
• Rapid Cooling

Fe Elementinin Kristal ve Camsı Faza Dönüşümünün Hidrostatik Basınç Altında İncelenmesi: Moleküler Dinamik Benzetim Çalışması

Abstract

Bu çalışmada moleküler dinamik benzetim yöntemi ile 4000 atomdan oluşan sıvı Fe model sistemi 0 GPa, 5 GPa,7 GPa basınç değerleri altında 1x1012 K/s ve 1x1013 K/s soğutma hızları ile soğutularak kristal ve camsı geçiş sıcaklıklarının yapı içerisinde oluşturdukları farklı birim hücreli atomik kümelenmeler belirlenmeye çalışıldı. Atomlar arası etkileşmelerin hesaplanmasında çok cisim etkileşmelerini temel alan Gömülmüş Atom Metodu kullanıldı. Basınç artışının, sıvı fazdan soğutulan Fe deki kristal ve amorf yapıların oluşumuna ve bu yapılara geçiş sıcaklıkları üzerinde etkili olduğu görüldü. Kristal ve amorf faza geçiş (Tg) sıcaklıklarının belirlenmesi için birim atom başına bağlanma enerjisi ve Wendt-Abraham parametresinden yararlanıldı. Ayrıca sıvı fazdan katılaşma esnasında Fe model sistemde oluşan farklı birim hücre yapılarının yüzdesi Ackland-Jones analiz yöntemi kullanılarak belirlendi.

Keywords

• Kristal ve camsı geçiş sıcaklığı
• moleküler dinamik benzetimi
• gömülmüş atom metodu
• hızlı soğutma

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