Investigation of thermal expansion coefficient of copper using molecular dynamics simulation: Effect of size and number of crystals on single- and poly-crystalline structures

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.

Journal

JOURNAL OF THE FACULTY OF ENGINEERING AND ARCHITECTURE OF GAZI UNIVERSITY

Year

2025

Volume

40

Issue

2

Pages

1269-1278

ISSN

1300-1884

eISSN

1304-4915

DOI

10.17341/gazimmfd.1475518

WoS UID

WOS:001422438000001