Investigation of Mechanical Properties of Niobium Nanowire Under Applied Tension Deformation by Molecular Dynamics Simulation

Year 2021, , 2758 - 2771, 15.12.2021

Sefa Kazanç

https://doi.org/10.21597/jist.953218

Abstract

In this study, the effect of tensile deformation applied along the [100] direction at different temperatures and strain rates on the mechanical properties of Nb nanowire was investigated using the Molecular Dynamics (MD) simulation method. Under uniaxial tensile deformation applied to the model system, the stressstrain curve, modulus of elasticity, yielding strength, position ratio and the resulting plastic deformation were determined. The forces between atoms were obtained by the Embedded Atom Method (EAM), which includes many-body interactions. It was determined that temperature and strain rate were effective on the mechanical behavior of Nb nanowire. It was determined that the modulus of elasticity was independent of the strain rate at low temperatures, but decreased with the increase in temperature, and the yielding strength decreased with increasing temperature and decreasing strain rate. Using the Adaptive Common Neighbor Analysis (aCNA) method, it was observed that the movement of twinnings corresponding to plastic deformation and, as a result, the reorientation of regional crystal structures.

Keywords

Nanowire, niobium, stress-strain, molecular dynamics simulation.

Uygulanan Çekme Deformasyonu Altında Niyobyum Nano Telinin Mekanik Özelliklerinin Moleküler Dinamik Benzetimi ile İncelenmesi

Abstract

Bu çalışmada farklı sıcaklık ve zorlanma oranlarında [100] doğrultusu boyunca uygulanan çekme deformasyonunun Nb nano telinin mekanik özellikleri üzerindeki etkisi Moleküler Dinamik (MD) benzetim yöntemi kullanılarak incelendi. Model sisteme uygulanan tek eksenli çekme zorlanması altında zor-zorlanma eğrisi, elastiklik modülü, akma zorlanması, poisson oranı ve oluşan plastik deformasyon belirlendi. Atomlar arasındaki kuvvetler çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu (GAM) ile elde edildi. Sıcaklık ve zorlanma oranının Nb nano telinin mekanik davranışları üzerinde etkili olduğu tespit edildi. Elastiklik modülünün düşük sıcaklıklarda zorlanma oranından bağımsız olduğu, buna karşılık sıcaklık artışıyla azaldığı, ayrıca akma zorunun, sıcaklığın artmasıyla ve zorlanma oranının azalmasıyla azaldığı belirlendi. Uyarlanabilir genel komşu analiz (Adaptive Common Neighbor Analysis-aCNA) yöntemi kullanılarak plastik deformasyona karşılık gelen ikizlenmelerin hareketi ve bunun sonucu olarak bölgesel kristal yapıların yeniden yönelim aldığı
gözlemlendi.

Keywords

Nano tel, zor-zorlanma, moleküler dinamik benzetimi, niyobyum

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