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引用本文格式: Jia Rui-Rui,Dong Nan,Wang Jian,Wang Lan,Liu Si,Jia Wei,Han Pei-De. First-Principle Study on the Effects of Cu, Nb on Structural Stability and Mechanical Properties of Sanicro 25 [J]. J. At. Mol. Phys., 2021, 38(3): 036003 (in Chinese) [贾瑞瑞,董楠,王剑,王兰,刘思,贾伟,韩培德. Cu、Nb对Sanicro 25钢结构稳定性及力学性能影响的第一性原理研究 [J]. 原子与分子物理学报, 2021, 38(3): 036003]
 
Cu、Nb对Sanicro 25钢结构稳定性及力学性能影响的第一性原理研究
First-Principle Study on the Effects of Cu, Nb on Structural Stability and Mechanical Properties of Sanicro 25
摘要点击 87  全文点击 15  投稿时间:2020-05-10  修订日期:2020-05-19
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DOI编号   
中文关键词   Sanicro 25  第一性原理  结构稳定性  力学性能  派纳力  
英文关键词   Sanicro 25  First principle  Structure stability  Mechanical properties  Peierls stress
基金项目   国家自然科学基金,省市自然科学基金
作者单位E-mail
贾瑞瑞 太原理工大学 jrr1024@163.com 
董楠 太原理工大学 dongnan@tyut.edu.cn 
王剑 太原理工大学 jianwang1@126.com 
王兰 太原理工大学 wanglan0101@link.tuyt.edu.cn 
刘思 太原理工大学 924964621@qq.com 
贾伟 太原理工大学 jiawei@tyut.edu.cn 
韩培德 太原理工大学 hanpeide@tyut.edu.cn 
中文摘要
    奥氏体耐热钢Sanicro 25由于其优异的组织稳定性和高温力学性能,有望用于630-650 ℃等级超超临界电站锅炉的关键材料如过热器和再热器中.Sanicro 25钢合金元素种类多,含量高,合金元素对其组织稳定性和力学性能的影响复杂,难以从实验过程直观分析,因此根据Sanicro 25钢的主要化学成分,以Fe-Cr-Ni体系为基础,利用第一性原理计算方法分析了以沉淀硬化作用为主的元素Cu、Nb对Sanicro 25钢结构稳定性、热力学稳定性和力学性能的影响.形成能、结合能、吉布斯自由能计算结果表明Cu、Nb在Sanicro 25钢中具有较好的结构稳定性,且在630-650 ℃使用温度下结构稳定性更好.通过分析弹性模量,发现Cu、Nb会降低Sanicro 25钢的强度、抗压缩能力、抗剪切应变能力和刚度.泊松比、B/G和派纳力计算结果表明Cu会降低Sanicro 25钢的塑性和延展性,而Nb会提高Sanicro 25钢的塑性和延展性.
英文摘要
    Due to its excellent structural stability and high temperature mechanical properties, the austenitic heat-resistant steel Sanicro 25 is expected to be used in key materials such as superheaters and reheaters in 630-650 ℃ grade ultra-supercritical power station boilers. There are many kinds and high contents of alloying elements in Sanicro 25 steel. The influence of alloying elements on its structural stability and mechanical properties is complex, so it is difficult to analyze directly from the experimental process. In this paper, based on the main chemical composition of Sanicro 25 steel, the first-principles calculation method was used to analyze the structural stability, thermodynamic stability and mechanical properties of the elements dominated by precipitation hardening Cu and Nb in Sanicro 25 steel. The calculation results of formation energy, binding energy and Gibbs free energy show that Cu and Nb have better structural stability in Sanicro 25 steel, and the structural stability is better under the use temperature of 630-650 ℃. The calculation results of elastic modulus show that Cu and Nb will reduce the strength, compression resistance, shear strain resistance and stiffness of Sanicro 25 steel. The calculation results of Poisson's ratio, B/G and Peierls stress show that Cu will reduce the plasticity and ductility of Sanicro 25 steel, while Nb will improve the plasticity and ductility of Sanicro 25 steel.

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