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March 29, 2026Materials & DesignOpen Access

First-principles surface parameters and gradient-dependent plasticity in Cu-Ni FGMs: A molecular dynamics approach

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Authors

FTFeixiang TangDZDongliang ZhangSHSiyu He

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Overview

Investigation identifies mechanical properties and dislocation behavior in Cu-Ni FGMs, suggesting improvements for applications.

Key Points

  • This research aims to explore the mechanical properties of Cu-Ni functional graded materials (FGMs) using molecular dynamics simulations.
  • Conducted molecular dynamics simulations to analyze Cu-Ni FGMs with varying volume distributions.
  • Predicted Young’s modulus and other mechanical properties via tensile, compressive, and nanoindentation simulations.
  • Calculated surface parameters at the atomic level for the first time to aid continuum mechanics theories.
  • Young’s modulus predictions correlate closely with continuum theory, with a maximum error of less than 6%.
  • Mechanical properties improve from pure copper to pure nickel, with BCC structure influencing Young's modulus negatively.
  • Observed a 9% decrease in hardness and a 2.4 times increase in plastic zone during deformations.

Cite This Study

Tang et al. (2026) studied this question.

synapsesocial.com/papers/69c8c384de0f0f753b39e642https://doi.org/10.1016/j.matdes.2026.115907
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