Pd Nano Teldeki Bauschinger Etkisinin Kristalografik Yönelime Bağlılığının Moleküler Dinamik Simülasyonu ile İncelenmesi

Year 2025, Volume: 15 Issue: 2, 479 - 492, 01.06.2025

Sefa Kazanç

Abstract

Bu çalışmada, Pd atomlarının [100], [110] ve [111] kristalografik doğrultularına yerleştirilmesiyle oluşturulan nano tel model sistemlerine tek eksen doğrultusu boyunca uygulanan çekme-sıkıştırma deformasyonu sonucu oluşan Bauschringer Etkisi (BE) Moleküler Dinamik (MD) benzetim yöntemi kullanılarak incelendi. Atomlar arasındaki kuvvetlerin belirlenmesinde çok cisim etkileşmelerini içeren Gömülmüş Atom Metodu (GAM) potansiyel fonksiyonunun gradientinden yararlanıldı. Uygulanan çekme ve sıkıştırma deformasyon işlemi sonucu farklı kristalografik doğrultular boyunca elde edilen gerilim-gerinim eğrileri arasında bir asimetri olduğu tespit edildi. Model nano tel sistemlerine, akma gerilim değeri aşıldıktan sonra farklı ön-gerinim değerlerinde uygulanan yükleme (çekme), yükün kaldırılması ve ters yükleme (sıkıştırma) deformasyon işlemi sonucu oluşan Bauschinger Etkisi (BE) belirlendi. Bazı kristalografik doğrultularda ters BE etkisinin oluşumu tespit edildi. Bauschinger Stress Parametresi (BSP), BE’nin farklı kristalografik yönelimlere sahip Pd nano telleri üzerindeki etkisini tespit etmek için hesaplandı. Ayrıca nano telde deformasyon sonucu oluşan toplam ve Shockly dislokasyon yoğunlukları gerinimin farklı değerleri için hesaplandı. Yükleme esnasında dislokasyonların arttığı, yük kaldırılırken azaldığı ve ters yükleme işleminde yeniden bir artış sergilediği bütün kristalografik doğrultular için gözlendi.

Keywords

Nano tel , Kristalografik yönelim , Bauschinger etkisi , Moleküler dinamik

Investigation of the Crystallographic Orientation Dependence of the Bauschinger Effect in Pd Nanowire by Molecular Dynamics Simulation

Abstract

In this study, the Bauschringer Effect (BE), which occurs as a result of tensile-compression deformation applied along a single axis direction to nanowire model systems formed by placing Pd atoms in the [100], [110] and [111] crystallographic directions was investigated using the Molecular Dynamics (MD) simulation method. The gradient of the Embedded Atom Method (EAM) potential function, which includes many-body interactions, was used to determine the forces between atoms. It was determined that there was an asymmetry between the stress-strain curves obtained along different crystallographic directions as a result of the applied tensile and compressive deformation process. The Bauschinger Effect (BE) that occurs as a result of loading (tensile), unloading and reverse loading (compression) deformation processes applied to model nanowire systems at different pre-strain values after the yield stress value is exceeded was determined. The occurrence of reverse BE effect was detected in some crystallographic directions. Bauschinger Stress Parameter (BSP) was calculated to detect the effect of BE on Pd nanowires with different crystallographic orientations. Additionally, the total and Shockly dislocation densities resulting from deformation in the nanowire were calculated for different values of strain. It was observed for all crystallographic directions that dislocations increased during loading, decreased when the load was removed, and increased again upon reverse loading.

Keywords

Nanowire , Crystallographic orientation , Bauschinger effect , Molecular Dynamics

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