Molecular dynamics simulation and machine learning to predict mechanical behavior of Cu/Zr multilayer nanofilms under tension-compression

Aug 6, 2026

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This study utilizes molecular dynamics simulations to examine the mechanical response of Cu/Zr multilayer nanofilms under tension and compression deformation with the assistance of machine learning. The results demonstrate slip behavior during the tensile process, occurring exclusively in the Cu film, and phase transformation during the compression process, occurring solely in the Zr film. The work analyzes how temperature, layer thickness, and strain rate govern dislocation evolution, showing that lattice disorder in Cu/Zr nanofilms reduces sensitivity to external conditions by suppressing reverse dislocation motion.

LanguageEnglish

CategoryResearch & Report

FormatPDF

Pages20

Reading Time50 min

AccessFree to download

Introduction

Mechanical interest and applications of multilayer nanofilms

Challenges in experimental characterization

Role of molecular dynamics and machine learning

Study objectives and paper organization

Journal of Non-Crystalline Solids 666 (2025) 123682 Contents lists available at ScienceDirect Journal of Non-Crystalline Solids journal [homepage:](homepage: www.elsevier.com/locate/jnoncrysol)[ www.elsevier.com/locate/jnoncrysol](homepage: www.elsevier.com/locate/jnoncrysol) | Molecular dynamics simulation and machine learning to predict mechanical behavior of Cu/Zr multilayer nanofilms under tension-compression
Hoang-Giang Nguyen a,b,c, Sheng-Joue Young b, Thanh-Dung Led,e, Chi-Ngon Nguyen f,
Le-Binh Do c, Thai-Nam Nguyen g, Te-Hua Fang a,h,*
a Department of Mechanical Engineering, National Kaohsiung University of Science and Technology, Kaohsiung 807, Taiwan b Department of Electronic Engineering, National United University, Miaoli City, Taiwan
c Faculty of Engineering, Kien Giang University, Kien Giang Province, Vietnam
d Department of Electrical Engineering, ´Ecolede Technologie Sup´erieure, University of Qu´ebec, Montr´eal, Qu´ebec, Canada e Interdisciplinary Centre for Security, Reliability, and Trust (SnT), University of Luxembourg, Luxembourg
f College of Engineering, Can Tho University, Ninh Kieu District, 94000 Can Tho, Vietnam
g Department of Electronic Engineering, National Kaohsiung University of Science and Technology, Kaohsiung 807, Taiwan h Department of Fragrance and Cosmetic Science, Kaohsiung Medical University, Kaohsiung 807, Taiwan | | | | | --- | --- | --- | --- | | A R T I C L E I N F O | | A B S T R A C T | | | Keywords:
Molecular dynamics Machine learning Mechanical properties
Multilayer nanofilms | | This study utilizes molecular dynamics simulations to examine the mechanical response of Cu/Zr multilayer nanofilms under tension and compression deformation with the assistance of machine learning. The results demonstrate slip behavior during the tensile process, occurring exclusively in the Cu film, and phase transformation during the compression process, occurring solely in the Zr film. Additionally, this study investigates the effects of temperature, layer thickness, and strain rate on dislocation evolution within nanofilms. This study reveals that lattice disorder in Cu/Zr nanofilms mitigates the impact of external conditions by inhibiting thereverse movement of dislocations. Temperature and strain rate significantly affect the mechanical behavior, while the number of layers is negligible. Therefore, temperature and strain rate primarily influence plastic deformation in Cu/Zr nanofilms. Additionally, the research elucidates how temperature, strain rates, and layer configuration contribute to lattice disorder. These findings offer novel insights into the mechanical characteristics and deformation mechanisms of Cu/Zr at the atomic scale. | | 1. Introduction Multilayer nanofilms (MNFs) have garnered significant interest due to their versatile applications, stemming from the ease with which their production processes can be customized to meet specific performance criteria [1–3]. Recent studies have focused mainly on the nanostructures and electromagnetic properties of MNFs, highlighting their potential in various technological fields [4–7]. Nanoscale metallic multilayers have received global interest in recent years [8–11] and have shown significant promise for various applications, including gear, bearing, and cutting tool coatings. The manipulation of mechanical properties, including strength, hardness, ductility, and morphological stability, is predominantly achievable through the strategic design of microstructures at the nanoscale [12]. A significant body of experimental and theoretical research has investigated these materials’ physical and mechanical characteristics. These inquiries encompass an array of properties, such as hardness [13–15], plasticity, fracture behavior [16–17], fatigue properties [18–20], and internal stress dynamics [21–23]. Numerous MNFs have mechanical flaws that impair their functionality. To increase MNFs’ dependability,

FAQs

What mechanical mechanisms are observed during tension and compression in Cu/Zr multilayer nanofilms?

Under tension, slip occurs exclusively in the Cu film. Under compression, phase transformation occurs solely in the Zr film.

Which factors are investigated for their impact on dislocation evolution?

Temperature, layer thickness, and strain rate are examined as key parameters influencing dislocation evolution.

How do lattice disorder and plasticity relate to external loading conditions?

The study finds that lattice disorder mitigates the effects of external conditions by inhibiting reverse dislocation movement, while temperature and strain rate primarily govern plastic deformation.

Aug 6, 2026

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