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Critical structural invariant during high-pressure solidification of copper

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Abstract

Molecular dynamics simulation (MD) has been conducted to investigate the pressure effect on microstructure of copper during rapid solidification. The pressure increases the onset temperature (Tc) of nucleation but decreases the energy of atoms and the lattice constant of the final face-centered cubic crystal. Before temperature decreases to Tc the average coordination number (ACN) of atoms and the percentage of topologically close-packed atoms (PTCP) increase, while the number of types of the largest standard clusters (KLaSC) decreases and that of the topologically close-packed (KTCP) atoms is about the same. Interestingly they are pressure-independent constants at Tc, with KLaSC = 3300, ACN = 13.08, PTCP = 18.3%, and KTCP = 33 in the super-cooled copper.

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Acknowledgments

The authors give grateful thanks for the support of the National Natural Science Foundation of China (Grant Nos. 12072110, 51661005 and U1612002), and it was also supported by the GHfund B (20210702).

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Authors and Affiliations

  1. College of Computer Science and Electronic Engineering, School of Physics and Electronics, Hunan University, Changsha, 410082, China

    Xiao-Xu Jin & Ze-An Tian

  2. College of Materials Science and Engineering, Hunan University, Changsha, 410082, China

    Wang-Yu Hu

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  1. Xiao-Xu Jin
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Correspondence to Ze-An Tian or Wang-Yu Hu.

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Jin, XX., Tian, ZA. & Hu, WY. Critical structural invariant during high-pressure solidification of copper. MRS Communications 12, 45–50 (2022). https://doi.org/10.1557/s43579-021-00138-5

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