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Interfacial Energy and Growth of Al2Cu through Molecular Dynamics Simulation

Wenyuan Zhu
Department of Mechanical, Aerospace and Biomedical Engineering, University of Tennessee

Interfacial energy plays a dominant role in the phase transformation and deformation of ?'-Al2Cu precipitate in Al matrix. Which significant enhance the mechanical properties of material meanwhile has low thermal stability. Due to limitations of first-principles calculation in comprehensively evaluating the interfacial energy, this research employs molecular dynamics with a reliable bond-order potential of Al-Cu. In this research, the size and temperature dependence of interface are investigated to determine and stipulated its accuracy. The interfacial energy of coherent interface with orientation of (001), and semi-coherent interfaces with orientations of (100) are calculated at 0K with different size. Also, we want to see how it growth and trnsform, which can help researchers find ist mechanism and control its stability.In project 2 we will further investigate the temperature effect to the interfacial energy. Also, this research provides a way to investigate the growth of ?'-Al2Cu precipitate, which is still limited understand by current researchers. In this work the longtime simulation and its conditions have been provided in the poster. The result and total process of simulation are also presented. We demonstrated the feasibility of calculating interfacial energy through MD simulation, while maintaining its accuracy.1

Interactive Structures

Color Legend:

  • gray = Al1
  • brown = Cu1
  • green = Al2
  • reddish brown = Cu2


Jiaqi Wang, Ali Yousefzadi Nobakht, Seungha Shin, and Amit Shyam, "Structural Deformation and Transformation of ?'-Al2Cu Precipitate in Al Matrix via Interfacial Diffusion", Computational Materials Science, 156, 111-120 (2019).

posted: April 2020.
updated: April 2020.