Kristal Yöneliminin ve Sıcaklığın Cu Nano Telinin Mekanik Özelliklerine Etkisinin Moleküler Dinamik Benzetimi ile İncelenmesi

Abstract

Bu çalışmada <100>, <110> ve <111> yüksek simetrili kristalografik yönelimleri boyunca Cu nano teline uygulanan tek eksenli gerilme deformasyonunun mekanik özelliklere etkisi Moleküler Dinamik (MD) benzetim yöntemi ile incelendi. Atomlar üzerine etki eden kuvvetler çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu (GAM) potansiyel fonksiyonunun türevinden elde edildi. Farklı kristal yönelimlerine sahip Cu model nano tellerin farklı sıcaklıklar altında zor-zorlanma eğrileri, elastiklik modülü (E), akma zoru değerleri belirlendi. Elde edilen atomik görüntüler ve genel komşu analiz metodu (Common Neighbor Analysis-CNA) kullanılarak uygulanan gerilme sonucu nano tellerde meydana gelen plastik deformasyonun bütün yönelimler için Shockley kısmi dislokasyonların aktif hale geçmesi ve yığılım kusurları sonucu meydana geldiği tespit edildi. Ayrıca <100> ve <110> yönelimleri için akma meydana geldiğinde ikiz yapılarının oluşumu belirlendi. Kristal yönelimlerinin nano telin mekanik özellikleri üzerinde önemli bir etkiye sahip olduğu görüldü.

Keywords

• Kristal yönelimi
• nano tel
• mekanik özellikler
• moleküler dinamik.

Investigation of the Effect of Crystal Orientation and Temperature on Mechanical Properties of Cu Nanowire by Molecular Dynamics Simulation

Abstract

In this study, the effect of uniaxial tensile strain applied to Cu nanowire along the <100>, <110> and <111> highly symmetric crystallographic orientations on the mechanical properties was investigated by Molecular Dynamics (MD) simulation method. The forces acting on atoms were obtained from the derivative of the Embedded Atom Method (EAM) potential function, which includes many-body interactions. The Stress-strain curves, Young's modulus (E), yielding strength, and values of Cu model nanowires with different crystal orientations were determined under different temperatures. By using the obtained atomic images and the Common Neighbor Analysis method (CNA), it was determined that the plastic deformation occurred in the nanowires as a result of the stress applied as a result of the activation of Shockley partial dislocations and stacking faults defects for all orientations. In addition, for the <100> and <110> orientations, the formation of twin structures was determined when yielding occurred. It was seen that the crystal orientations have a significant effect on the mechanical properties of the nanowire.

Keywords

• Crystal orientation
• nanowire
• mechanical properties
• molecular dynamic

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