Molecular Dynamics Study on Hugoniot State and Mie-Gruneisen Equation of State of 316 Stainless Steel for Hydrogen Storage Tank

L Yang and HZ Wang and MH Chi and XG Zeng and YT Wang and P Zhao, MATERIALS, 16, 628 (2023).

DOI: 10.3390/ma16020628

To promote the popularization and development of hydrogen energy, a micro-simulation approach was developed to determine the Mie-Gruneisen EOS of 316 stainless steel for a hydrogen storage tank in the Hugoniot state. Based on the combination of the multi-scale shock technique (MSST) and molecular dynamics (MD) simulations, a series of shock waves at the velocity of 6-11 km/s were applied to the single-crystal (SC) and polycrystalline (PC) 316 stainless steel model, and the Hugoniot data were obtained. The accuracy of the EAM potential for Fe-Ni-Cr was verified. Furthermore, Hugoniot curve, cold curve, Gruneisen coefficient (gamma), and the Mie-Gruneisen EOS were discussed. In the internal pressure energy-specific volume (P-E-V) three-dimensional surfaces, the Mie-Gruneisen EOSs show concave characteristics. The maximum error of the calculation results of SC and PC is about 10%. The results for the calculation deviations of each physical quantity of the SC and PC 316 stainless steel indicate that the grain effect of 316 stainless steel is weak under intense dynamic loads, and the impact of the grains in the cold state increases with the increase in the volume compression ratio.

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