Molecular Dynamics Simulation of Bauschinger Effect in Cu Nanowire with Different Crystallographic Orientation

Abstract

In this study, the Bauschringer Effect (BE) resulting from tension-compression deformation applied to nanowires obtained by placing Cu atoms in <100>, <110> and <111> highly symmetric crystallographic directions was investigated using the Molecular Dynamics (MD) simulation method. The forces between atoms were determined from the gradient of the Embedded Atom Method (EAM) potential function, which includes many-body interactions. It was determined that there is an asymmetry between the stress-strain curves obtained as a result of the tension and compression deformation process applied to the model system. From this asymmetry, it was determined that the yield stress obtained in the drawing process for nanowire with <100> crystallographic orientation was greater than the yield strain obtained as a result of the compression process. In contrast, the opposite was found for nanowires with crystallographic orientation <110> and <111>. In addition, after the yield strain value is exceeded as a result of the drawing process applied to the model nanowire system, compression deformation process was applied at different pre-strain values. The existence of the Bauschinger Effect (BE), which is expressed as the yield strength value as a result of forward loading corresponding to the tension operation, is smaller than the yield value obtained as a result of the compression process in which the loading is removed, was determined. To clarify the effect of BE on Cu nanowires with different crystallographic orientations, Bauschinger Stress parameter (BSP) and Bauschinger Parameter (BP) values were calculated.

Keywords

• Nanowire
• Bauschinger effect
• crystallographic orientation
• mechanical properties
• molecular dynamics.

Farklı Kristalografik Yönelime Sahip Cu Nano Telindeki Bauschinger Etkisinin Moleküler Dinamik Benzetimi

Abstract

Bu çalışmada, Cu atomlarının <100>, <110> ve <111> yüksek simetrili kristalografik doğrultulara yerleştirilmesiyle elde edilen nano tellere uygulanan çekme-sıkıştırma deformasyonu sonucu oluşan Bauschringer Etkisi (BE) Moleküler Dinamik (MD) benzetim yöntemi kullanılarak incelendi. Çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu (GAM) potansiyel fonksiyonunun gradientinden atomlar arasındaki kuvvetler belirlendi. Model sisteme uygulanan çekme ve sıkıştırma deformasyon işlemi sonucu elde edilen zor-zorlanma eğrileri arasında bir asimetri olduğu belirlendi. Bu asimetriden <100> kristalografik yönelime sahip nano tel için çekme işleminde elde edilen akma geriliminin sıkıştırma işlemi sonucu elde edilen akma geriliminden daha büyük olduğu belirlendi. Buna karşılık <110> ve <111> kristalografik yönelime sahip nano teller için tam tersi bir durum tespit edildi. Ayrıca model nano tel sistemine uygulanan çekme işlemi sonucu akma gerinim değeri aşıldıktan sonra farklı ön-gerinim değerlerinde sıkıştırma deformasyon işlemi uygulandı. Çekme işlemine karşılık gelen ileri yükleme sonucu akma dayanımı değerinin yüklenmenin kaldırıldığı sıkıştırma işlemi sonucu elde edilen akma değerinden küçük olması olarak ifade edilen Bauschinger Etkisi (BE)’nin varlığı belirlendi. BE’nin farklı kristalografik yönelimlere sahip Cu nano telleri üzerindeki etkisini açıklığa kavuşturmak için Bauschinger Stress parametresi (BSP) ve Bauschinger Parametresi (BP) değerleri hesaplandı.

Keywords

• Nano tel
• Bauschinger etkisi
• kristalografik yönelim
• mekanik özellikler
• moleküler dinamik

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