第一性原理研究316LN 不锈钢的力学性能及缺陷效应

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

• Modeling and Simulations • 上一篇下一篇

第一性原理研究316LN 不锈钢的力学性能及缺陷效应

李晓庆¹,²,赵纪军²,徐京城¹,²,刘新²

1.
2. 大连理工大学

收稿日期:2011-01-10 修回日期:2011-04-16 出版日期:2011-11-30 发布日期:2011-11-29
通讯作者: 赵纪军
基金资助:
National Basic Research Program of China;Fundamental Research Funds for the Central Universities of China

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

X.Q. Li^1,2), J.J. Zhao^1,2), J.C. Xu^1,2), X. Liu^2,3)

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)

摘要/Abstract

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

李晓庆赵纪军徐京城刘新. 第一性原理研究316LN 不锈钢的力学性能及缺陷效应[J]. J. Mater. Sci. Technol., 2011, 27(11): 1029-1033.

X.Q. Li, J.J. Zhao, J.C. Xu, X. Liu. Mechanical Properties and Defective Effects of 316LN Stainless Steel by First-Principles Simulations[J]. J Mater Sci Technol, 2011, 27(11): 1029-1033.

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第一性原理研究316LN 不锈钢的力学性能及缺陷效应

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

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