The Effect of Grain Size on Mechanical Properties of Polycrystalline NiAl Nanowire: Study of Molecular Dynamics

Year 2025, Volume: 12 Issue: 1, 290 - 300, 30.05.2025

Sefa Kazanç

https://doi.org/10.35193/bseufbd.1557880

Abstract

In this study, the effect of grain size on the mechanical properties of polycrystalline NiAl nanowire under uniaxial tensile stress was investigated by Molecular Dynamics (MD) simulation method. The Young's modulus, yield strength, and fracture stress values were determined from the stress-strain curves obtained as a result of tensile deformation. Atomic positions determined using the Common Neighbor Analysis (CNA) method were used to detect the structural changes that occurred. From the results obtained, it was determined that the grain size affects the movement mechanisms of the grains, grain boundaries and the relationship between grain size and yield strength in the polycrystalline nanowire alloy system modeled with the Embedded Atom Method (EAM) potential function. From this relationship, Hall-Petch effect and after a certain critical grain size inverse Hall-Petch effect were observed.

Keywords

Grain size , nanowire , polycrystalline , molecular dynamics , Hall-Petch effect

Tane Boyutunun Polikristal NiAl Nano Telinin Mekanik Özelliklerine Etkisi: Moleküler Dinamik Çalışması

Abstract

Bu çalışmada tek eksenli çekme gerilmesi altındaki polikristal NiAl nano telinin mekanik özelliklerine tane boyutunun etkisi Moleküler Dinamik (MD) benzetim yöntemi ile incelendi. Çekme deformasyonu sonucu elde edilen zor-zorlanma eğrilerinden Young modülü, akma dayanımı, kopma gerilmesi değerleri belirlendi. Meydana gelen yapısal değişimleri tespit etmek için ortak komşu analiz yöntemi (Common Neighbor Analysis-CNA) kullanılarak belirlenen atomik konumlardan yararlanıldı. Elde edilen sonuçlardan Gömülmüş Atom Metodu (GAM) potansiyel fonksiyonu ile modellenen polikristal nano tel alaşım sistemde tane boyutunun tanelerin hareket mekanizmalarını, tane sınırlarını ve tane boyutu ile akma dayanımı arasındaki ilişkiyi etkilediği tespit edildi. Bu ilişkiden Hall-Petch etkisi ve belirli bir kritik tane büyüklüğünden sonra ters Hall-Petch etkisi gözlemlendi.

Keywords

Tane boyutu , nano tel , polikristal , moleküler dinamik , Hall-Petch etkisi

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