J Mater Sci Technol ›› 2011, Vol. 27 ›› Issue (11): 1029-1033.

• Modeling and Simulations • Previous Articles     Next Articles

Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations

X.Q. Li1,2), J.J. Zhao1,2), J.C. Xu1,2), X. Liu2,3)   

  1. 1) Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian University of Technology, Dalian 116024, China
    2) College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China
    3) School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
  • Received:2011-01-10 Revised:2011-04-16 Online:2011-11-30 Published:2011-11-29
  • Contact: J.J. Zhao
  • Supported by:

    the National Magnetic Confinement Fusion Program (2011GB108007) and Fundamental Research Funds for the Central Universities of China (No. DUT10ZD211)

Abstract: In current International Thermonuclear Experimental Reactor (ITER) design, the 316LN austenitic stainless steel (316LN SS) is used for first-wall/blanket structures. Thus, it is necessary to study the fundamental mechanical properties and irradiation effect of 316LN SS. A random solid solution model of Fe-Cr-Ni-Mn-Mo-Si alloy is used for describing 316LN SS. Using first-principles approaches, the elastic constants and ideal strength of the alloy were calculated. Such alloy exhibits good ductile behavior according to the theoretical values of Cauchy pressure and ratio of bulk modulus and shear modulus. Within the 256-atom supercell, inclusion of single vacancy defect further enhances the ductility of the alloy, and the existence of interstitial (Fe, H, He) atoms enhances the Young0s modulus.

Key words: Stainless steel, Mechanical properties, Vacancy, Interstitial