Datasets for shear coupling behavior in FCC Ni and BCC Fe grain boundaires

Published: 31 May 2020| Version 1 | DOI: 10.17632/pntfv9nh4b.1
Contributors:
Tingting Yu,
Ian Chesser,
Sutach Ratanaphan,
Elizabeth Holm,
Sen Yang,
Chuang Deng

Description

The following datasets are based on the output from the atomistic survey of the shear coupling behavior in 388 FCC Ni and 408 BCC Fe GBs. The GB structures are based on the Olmsted (Acta Materialia 57.13 (2009): 3694-3703; Acta materialia 57.13 (2009): 3704-3713. ) and Ratanaphan (Acta Materialia 88 (2015): 346-354.) dataset for Ni and Fe, respectively. The method used for the atomistic survey is the ramped synthetic driving force (RSDF) method based on molecular dynamics simulations. The surveyed temperature range is 100 - 1000 K for Ni and 100 - 1400 K for Fe. The specific datasets include: 1. List of GBs showing transition in shear coupling behavior. 2. List of GBs showing constant shear coupling factor. 3. List of GBs showing no shear coupling. 4. List of shear coupling factors in Ni GBs between 100-1000K. 5. List of shear coupling factors in Fe GBs between 100-1400K. 6. Total GB and shear displacement in Ni between 100 - 1000K. 7. Total GB and shear displacement in Fe between 100 - 1400K. 8. Fundamental zone plots of total shear in sigma3-11 GBs in Fe between 100 - 1400 K. 9. Fundamental zone plots of total shear in sigma3-13 GBs in Ni between 100 - 1000K. 10. Atomistic files of Ni GBs color-coded to show the shear coupling behavior at 100K. For best visualization, please open each cfg file by Ovitio and choose "color coding" by "type". 11. Atomistic files of Fe GBs color-coded to show the shear coupling behavior at 100K. For best visualization, please open each cfg file by Ovitio and choose "color coding" by "type".

Files

Categories

Materials Science, Computer Simulation

License