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Dynamic Response of Single Crystal Al, Cu & Ni Upon Impact : MD and Ab-Initio Calculations

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Abstract

Molecular dynamics (MD) simulations have been carried out to obtain the coefficients of the linear relation between the shock velocity (\(U_s\)) and particle velocity (\(U_p\)) for face centered cubic (FCC) single crystal (SC) at very high strain rates (\(\dot{\epsilon }>10^6\ s^{-1}\)) and pressure (\(\ge\) Mbar). First principles (FP) calculations are also carried out to obtain the \(U_s\)–\(U_p\) relation at extreme states. The isothermal compressibility of these materials are also obtained using MD and FP calculations. Suitable potentials are used to simulate the dynamic behavior of FCC single crystal Copper (Cu), Aluminum (Al) & Nickel (Ni) for the MD simulations. MD shock simulations results are compared with the FP calculations and published experimental results. Impact velocity ranging between 500–6000 m/s are used in this work. For Al, pressure up to 0.8 Mbar is obtained. For both Cu and Ni, pressure exceeding 2 Mbar is obtained. Comparison of \(U_s\)–\(U_p\) obtained for these three FCC materials show good match with FP calculation as well as experiments. The Foiles EAM potential used for Ni in this study, yields the closest match with experiments, than hitherto published results with other interatomic potentials. Even at extreme pressure (Mbar range), MD calculations for Cu matched well with experiments and for Ni, the calculated trend found to follow the extrapolated values of the experimental data up to 2 Mbar pressure.

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Data Availability

The raw data required to reproduce these findings are available to download from https://drive.google.com/file/d/1hZgFSKP8MS3yiczyfF9MiGbo0lJqCtGg

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Acknowledgements

The authors thank (a) Shri. U.D. Malshe for his support and encouragement to carry out this work, (b) Dr. V. Mehra, Dr. V.R. Ikkurthi, Dr. C D Sijoy & Dr. S. Chaturvedi for shock-physics related discussions and (c) Mr. N Sakthivel and his team for providing the High Performance Computing (HPC) facility for the simulations.

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The authors declare that this work did not receive any funding from any agencies.

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Authors and Affiliations

  1. CAD, Bhabha Atomic Research Centre, Visakhapatnam, Andhrapradesh, 531011, India

    S. Madhavan, V. Mishra & M. Warrier

  2. Homi Bhabha National Institude, Mumbai, Maharashtra, 400085, India

    V. Mishra & M. Warrier

  3. Nuclear Physics Dept., College of Sci and Tech., Andhra University, Visakhapatnam, Andhrapradesh, 530003, India

    P. V. Lakshmi Narayana

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  1. S. Madhavan
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Contributions

SM: Conceptualization, Methodology, Analysis, Visualization, Writing original draft & Editing. VM: First principle calculations- Methodology, Investigation, Analysis, Writing & Editing. PVLN: Technical, Administrative and Auxiliary Assistance, Supervision. MW: Conceptualization, Analysis, Writing-Review and Editing, Guidance and Supervision.

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Correspondence to S. Madhavan.

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Madhavan, S., Mishra, V., Lakshmi Narayana, P.V. et al. Dynamic Response of Single Crystal Al, Cu & Ni Upon Impact : MD and Ab-Initio Calculations. J. dynamic behavior mater. 9, 24–35 (2023). https://doi.org/10.1007/s40870-022-00356-5

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