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

Sefa Kazanç; Canan Aksu Canbay

Makale detayları

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

Yazarlar:

Sefa Kazanç | Canan Aksu Canbay

Yayıncı:

Fırat University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory

Dergi:

Turkish Journal of Science and Technology Vol.20 Issue 1, pp.17-27

Belge Tipi:

Makale

Yayın Tarihi:

3/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341479

pISSN:

1308-9080

Anahtar kelimeler:

Özet:

 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.

 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.

 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.

 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 LDRnin 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 LDRye 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.

Makale detayları

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

Yazarlar:

Sefa Kazanç | Canan Aksu Canbay

Yayıncı:

Fırat University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory

Dergi:

Turkish Journal of Science and Technology Vol.20 Issue 1, pp.17-27

Belge Tipi:

Makale

Yayın Tarihi:

3/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341479

pISSN:

1308-9080

Polycrystal

nanowire

superplastic

molecular dynamics

Hall-Petch effectPolikristal

nano tel

süper plastik

moleküler dinamik

Hall-Petch etkisi.

Sayı

Makale detayları

Yazarlar: Sefa Kazanç | Canan Aksu Canbay

Yayıncı: Fırat University

Ana Başlıklar: Condensed Matter Modelling and Density Functional Theory

Dergi: Turkish Journal of Science and Technology Vol.20 Issue 1, pp.17-27

Belge Tipi: Makale

Yayın Tarihi: 3/2025

Belge Dili: İngilizce

Document ID (Org No.): 2001341479

pISSN: 1308-9080

Sayı

Yazarlar:

Sefa Kazanç | Canan Aksu Canbay

Yayıncı:

Fırat University

Ana Başlıklar:

Condensed Matter Modelling and Density Functional Theory

Dergi:

Turkish Journal of Science and Technology Vol.20 Issue 1, pp.17-27

Belge Tipi:

Makale

Yayın Tarihi:

3/2025

Belge Dili:

İngilizce

Document ID (Org No.):

2001341479

pISSN:

1308-9080