Atomistic study of multimechanism diffusion by self-interstitial defects in -Fe.
- Universitat Politechnica de Catalunia
- Universitat Politecnica de Catalunya
- ORNL
We present the results of an extensive molecular dynamics study of self-interstitial atom (SIA) clusters containing up to 37 defects over a wide range of temperatures in iron. A long simulation time and high statistics of defect jumps allowed a detailed treatment of the data to be performed. Diffusion exhibits a change in mechanism from three-dimensional to one-dimensional for clusters of 4-7 SIAs. Stable sessile configurations present in the diffusion process are described and their influence on the diffusion parameters is discussed. Diffusion coefficients, correlation factors estimated, and mechanisms observed, are compared with previously published results, and the influence of the interatomic potential is considered.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1009493
- Journal Information:
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 2; ISSN 0965--0393
- Country of Publication:
- United States
- Language:
- English
Similar Records
Understanding irradiation growth through atomistic simulations: Defect diffusion and clustering in α-zirconium and the influence of alloying elements - 2016-0093
Computer simulation of the effect of copper on defect production and damage evolution in ferritic steels