Investigation of thermal expansion coefficient of copper using molecular dynamics simulation: Effect of size and number of crystals on single- and poly-crystalline structures Bakırın ısıl genleşme katsayısının moleküler dinamik simülasyonuyla araştırılması: Boyut ve kristal sayısının tek- ve çok-kristalli yapılar üzerindeki etkisi


ŞEN S.

Journal of the Faculty of Engineering and Architecture of Gazi University, cilt.40, sa.2, ss.1269-1278, 2025 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 40 Sayı: 2
  • Basım Tarihi: 2025
  • Doi Numarası: 10.17341/gazimmfd.1475518
  • Dergi Adı: Journal of the Faculty of Engineering and Architecture of Gazi University
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Art Source, Compendex, TR DİZİN (ULAKBİM)
  • Sayfa Sayıları: ss.1269-1278
  • Anahtar Kelimeler: Copper single- and polycrystalline nanostructures Ethyl acetate, Embedded atom mothod, Molecular dynamics simulations, Thermal expansion coefficient
  • Atatürk Üniversitesi Adresli: Evet

Özet

Copper, both at macro- and nano-scales, has attracted the attention of researchers scientifically and technologically due to its unique combination of mechanical, electronic, optical, and thermal properties Understanding the structure-property relationships at the nano-scale is important for NEMS and MEMS applications The thermal expansion coefficient (TEC) is one of these properties Models for TEC have been developed for single-crystal (SC) and polycrystalline (PC) copper SC and PC models have been created in five main size series Additionally, each PC model has five different sub-series with varying grain sizes Thus, SC research is conducted on five different-sized models, while PC calculations are performed on 25 models with different dimensions and grain sizes. In these studies, the effects on TGK of: i) dimensional changes in TKY, ii) increasing particle count in a certain fixed size CKY, iii) particle count variations due to size increase in different CKYs have been investigated In the CKYs prepared for assessing the effects of dimensional and particle count changes on TGK, the particle count increases in different-sized CKYs were adjusted to have the same average particle volume (APV) within the same subseries of different-sized models Thus, the impact of both structural dimensions and particle count, as well as the same average particle volume, on TGK at different temperatures could be thoroughly examined The results were consistent with the literature In the calculations performed using Molecular Dynamics Simulations(MDS), the potential energy function (PEF) of the embedded atom model (EAM) was utilized.