Molecular dynamic simulation of effects of nickel, chromium and structural parameters on stress-strain characteristics of Fe-Ni-Cr Alloys in different temperature

Document Type : Full length research Paper

Authors

Faculty of Engineering, Shahid Beheshti University, Tehran, Iran

Abstract

Austenitic stainless steel is widely used in the manufacture of reactor pressure vessels due to its mechanical properties and excellent resistance to corrosion in the water and vapor streams. Iron, nickel, and chromium are the main constituents of austenitic alloys. In this research, the role of nickel and chromium, as well as structural parameters on the stress-strain behavior of binary iron-nickel, iron-chromium, and ternary Fe-Ni-Cr alloys at different temperatures, were investigated by using molecular dynamics with two NVT and NPT ensembles. The simulation results show that the use of NVT ensemble leads to results with an error below 10% of the experimental data. Stress-strain curves of Fe-Cr, Fe-Ni, and Fe-Ni-Cr with different amounts of Ni and Cr indicate that increasing the amount of nickel and chromium will reduce Young's modulus. These results also show that Yield stress reduces by increasing Cr, while increases by increasing Ni. The effect of the size of the simulation box, the strain ratio and temperature on stress-strain behavior, Young's modulus, and Yield stress were also studied.

Keywords

References

 
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History

  • Receive Date: 04 March 2019
  • Revise Date: 22 October 2020
  • Accept Date: 30 January 2021

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