中国物理B ›› 2021, Vol. 30 ›› Issue (8): 80204-080204.doi: 10.1088/1674-1056/abff22

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Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study

Qian Yin(尹倩)1, Ye-Da Lian(连业达)1,†, Rong-Hai Wu(巫荣海)1,‡, Li-Qiang Gao(高利强)1, Shu-Qun Chen(陈树群)2, and Zhi-Xun Wen(温志勋)1   

  1. 1 School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi'an 710129, China;
    2 Key Laboratory of Advanced Functional Materials, Education Ministry of China, Beijing University of Technology, Beijing 100124, China
  • 收稿日期:2021-03-05 修回日期:2021-05-08 接受日期:2021-05-08 出版日期:2021-07-16 发布日期:2021-07-23
  • 通讯作者: Ye-Da Lian, Rong-Hai Wu E-mail:lianyeda@nwpu.edu.cn;ronghai.wu@nwpu.edu.cn
  • 基金资助:
    Project supported by National Science and Technology Major Project of China (Grant No. 2017-IV-0003-0040), Fundamental Research Funds for the Central Universities in NWPU, China (Grant No. 31020180QD088), the National Natural Science Foundation of China (Grant Nos. 12002275 and 51904015), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2020JQ-125), and General Program of Science and Technology Development Project of Beijing Municipal Education Commission, China (Grant No. KM202010005008).

Effect of the potential function and strain rate on mechanical behavior of the single crystal Ni-based alloys: A molecular dynamics study

Qian Yin(尹倩)1, Ye-Da Lian(连业达)1,†, Rong-Hai Wu(巫荣海)1,‡, Li-Qiang Gao(高利强)1, Shu-Qun Chen(陈树群)2, and Zhi-Xun Wen(温志勋)1   

  1. 1 School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi'an 710129, China;
    2 Key Laboratory of Advanced Functional Materials, Education Ministry of China, Beijing University of Technology, Beijing 100124, China
  • Received:2021-03-05 Revised:2021-05-08 Accepted:2021-05-08 Online:2021-07-16 Published:2021-07-23
  • Contact: Ye-Da Lian, Rong-Hai Wu E-mail:lianyeda@nwpu.edu.cn;ronghai.wu@nwpu.edu.cn
  • Supported by:
    Project supported by National Science and Technology Major Project of China (Grant No. 2017-IV-0003-0040), Fundamental Research Funds for the Central Universities in NWPU, China (Grant No. 31020180QD088), the National Natural Science Foundation of China (Grant Nos. 12002275 and 51904015), the Natural Science Foundation of Shaanxi Province, China (Grant No. 2020JQ-125), and General Program of Science and Technology Development Project of Beijing Municipal Education Commission, China (Grant No. KM202010005008).

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摘要： Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys. However, the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies. In the present work, we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys. The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared. A most suitable potential function for the mechanical deformation is critically selected, and based on it, the role of strain rate on the mechanical deformation is investigated.

关键词: defects, intermetallic alloys and compounds, microstructure, simulation and modeling

Abstract: Molecular dynamics has been widely used to study the fundamental mechanism of Ni-based superalloys. However, the effect of the potential function and strain rate on mechanical behavior has rarely been mentioned in the previous molecular dynamics studies. In the present work, we show that the potential function of molecular dynamics can dramatically influence the simulation results of single crystal Ni-based superalloys. The microstructure and mechanical behavior of single crystal Ni-based superalloys under four commonly used potential functions are systematically compared. A most suitable potential function for the mechanical deformation is critically selected, and based on it, the role of strain rate on the mechanical deformation is investigated.

Key words: defects, intermetallic alloys and compounds, microstructure, simulation and modeling

中图分类号:  (Molecular dynamics and particle methods)

  • 02.70.Ns
61.50.-f (Structure of bulk crystals) 61.72.Nn (Stacking faults and other planar or extended defects) 61.72.Lk (Linear defects: dislocations, disclinations)