Fe elementindeki αγδ Katı-Katı Faz Geçişlerinin Moleküler Dinamik Benzetimi ile İncelenmesi

Year 2021, Volume: 33 Issue: 1, 275 - 282, 15.02.2021

Sefa Kazanç , Canan Aksu Canbay

https://doi.org/10.35234/fumbd.795276

Abstract

Fe elementinin faz diyagramı incelendiğinde erime sıcaklığının altında farklı sıcaklıklarda farklı kristal yapılara sahip olduğu görülmektedir. Bu çalışmada 4000 atomdan oluşan Fe model sisteminde farklı sıcaklıklarda meydana gelen katı-katı faz dönüşümleri moleküler dinamik benzetim yöntemi kullanılarak incelenmeye çalışıldı. Çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu atomlar arasındaki etkileşmeleri hesaplamak için kullanıldı. Fe elementi için erime sıcaklığının altında oluşan α, γ ve δ fazları ve bu fazlar için dönüşüm sıcaklıkları belirlenerek sonuçlar deneysel değerlerle karşılaştırıldı

Keywords

Fe elementi, moleküler dinamik benzetimi, katı-katı faz dönüşümü, gömülmüş atom metodu

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