Molecular dynamics simulation of persistent slip bands formation in nickel-base superalloys

Jian-Feng Huang, Zhong-Lai Wang, Er-Fu Yang, Don McGlinchey, Yuan-Xin Luo, Yun Li, Yi Chen

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)
82 Downloads (Pure)


Persistent slip band (PSB) is an important and typical microstructure generated during fatigue crack initiation. Intensive work has been done to investigate the mechanisms of the formation of persistent slip bands since the 1950s when Wadsworth[1] observed the fatigue fracture in copper. Simulations have indicated that PSBs formation during fatigue crack initiation is related to the dislocation driving force and interaction. In this paper, a molecular dynamics (MD) simulation associated with embedded atom model (EAM) is applied to the PSBs formation in nickel-base superalloys with different microstructure and temperature under tensiletensile loadings. Five MD models with different microstructure (pure γ phase and γ/γ′ phase), grain orientation ([1 0 0][0 1 0][0 0 1] and [1 1 1][1 ¯ 0 1][1 2 ¯ 1]) and simulation temperature (300 K, 600 K, 900 K) were built up in these simulations. Our results indicated that within the γ phase by massive dislocations, pile-up and propagation which can penetrate the grain. Also, it is found that the temperature will affect the material fatigue performance and blur PSBs appearance. The simulation results are in strong agreement with published experimental test result. This simulation is based on the work[2]. The highlights of the article include: 1) investigation of the PSB formation via molecular dynamics simulation with three different parameters, 2) conduct of a new deformation and velocity combination controlled simulation for the PSB formation, 3) high-performance computing of PSB formation, and 4) systematic analysis of the PSB formation at the atomic scale in which the dislocation plays a critical role.

Original languageEnglish
Pages (from-to)68-79
Number of pages12
JournalInternational Journal of Automation and Computing
Issue number1
Early online date29 Dec 2016
Publication statusPublished - 28 Feb 2017


  • persistent slip bands
  • molecular dynamics
  • superalloys
  • computational simulation
  • embedded atom model


Dive into the research topics of 'Molecular dynamics simulation of persistent slip bands formation in nickel-base superalloys'. Together they form a unique fingerprint.

Cite this