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Journals / Turkish Journal of Science and Technology / 2026 / Volume: 20 Issue: 1

Investigation of the Effect of Grain Size and Wire Size on the Mechanical and Structural Properties of Polycrystalline Ni Nano Wire Using Molecular Dynamics Simulation

Tane Büyüklüğü ve Tel Boyutunun Polikristal Ni Nano Telinin Mekanik ve Yapısal Özelliklerine Etkisinin Moleküler Dinamik Benzetimi ile İncelenmesi

Sefa Kazanç(FIRAT UNIVERSITY)0000-0002-8896-8571
Canan Aksu Canbay(Fırat Üniversitesi, Fen Fakültesi, Fizik Bölümü)0000-0002-5151-4576
Pages
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Publication Date
2025-03-27
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

From this relationship, the Hall-Petch effect and the reverse Hall-Petch effect were observed after a certain critical grain size.

📌 3 Key Takeaways

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Objective & Hypothesis:The effect of grain size and length-to-diameter ratio (LDR) on the mechanical properties of polycrystalline Ni nanowire was examined by molecular dynamics simulation as a result of uniaxial tensile deformation applied at a temperature of 300 K.
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Key Findings & Data:Elastic modulus (E), yield strength and fracture stress values were determined from the stress-strain relationship determined as a result of the deformation process.
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Conclusion & Impact:From this relationship, the Hall-Petch effect and the reverse Hall-Petch effect were observed after a certain critical grain size.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Polycrystal · nanowire · superplastic

Abstract

The effect of grain size and length-to-diameter ratio (LDR) on the mechanical properties of polycrystalline Ni nanowire was examined by molecular dynamics simulation as a result of uniaxial tensile deformation applied at a temperature of 300 K. The Embedded Atom Method (EAM) was used to determine the forces acting on the nanowire atoms. Elastic modulus (E), yield strength and fracture stress values were determined from the stress-strain relationship determined as a result of the deformation process. Microstructural changes resulting from plastic deformation were examined from the atomic positions determined using the common neighbor analysis method (CNA). It was determined that grain size and LDR had a significant effect on the deformation behavior of Ni nanowire, and plastic deformation and breaks resulted from the rearrangement of atomic positions by surface effect and also the nanowires with small grain size and LDR exhibited superplasticity behavior. The grain size in the modeled polycrystalline nanowire system affected the movement mechanisms of the grains, grain boundaries, and the relationship between grain size and flow force was investigated. From this relationship, the Hall-Petch effect and the reverse Hall-Petch effect were observed after a certain critical grain size.

Özet

Polikristal Ni nano telinin mekanik özelliklerine tane büyüklüğü ve uzunluk-çap oranının (LDR) etkisi, 300 K sıcaklık değerinde uygulanan tek eksenli çekme deformasyonu sonucu moleküler dinamik benzetimi ile incelendi. Gömülmüş Atom Metodu (GAM) nano tel atomları üzerine etki eden kuvvetlerin belirlenmesinde kullanıldı. Deformasyon işlemi sonucu tespit edilen zor-zorlanma ilişkisinden Elastiklik modülü (E), akma dayanımı, kopma gerilmesi değerleri belirlendi. Ortak komşu analiz yöntemi (Common Neighbor Analysis-CNA) kullanılarak tespit edilen atomik konumlardan plastik deformasyon sonucu meydana gelen mikro yapısal değişimler incelendi. Tane büyüklüğü ve LDR’nin Ni nano telinin deformasyon davranışları üzerinde önemli bir etkiye sahip olduğu ve plastik şekil değişimi ve kopmaların, atomik konumların yüzey etkisi ile yeniden düzenlenmesinden kaynaklandığı belirlendi. Küçük tane boyutuna ve LDR’ye sahip nanotellerin süper plastiklik davranış sergilediği tespit edildi. Modellenen polikristal nano tel sistemde tane boyutunun, tanelerin hareket mekanizmalarını, tane sınırlarını ve tane boyutu ile akma zoru arasındaki ilişkiyi etkilediği tespit edildi. Bu ilişkiden Hall-Petch etkisi ve belirli bir kritik tane büyüklüğünden sonra ters Hall-Petch etkisi gözlemlendi.

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Cite This Article

Kazanç, S., Canbay, C. A. (2025). Investigation of the Effect of Grain Size and Wire Size on the Mechanical and Structural Properties of Polycrystalline Ni Nano Wire Using Molecular Dynamics Simulation. Turkish Journal of Science and Technology, Volume: 20 Issue: 1. https://doi.org/10.55525/tjst.1481794

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