EPJ Web of Conferences
Volume 94, 2015DYMAT 2015 - 11th International Conference on the Mechanical and Physical Behaviour of Materials under Dynamic Loading
|Number of page(s)||6|
|Section||Modeling and Numerical Simulation|
|Published online||07 September 2015|
MD modeling of screw dislocation influence upon initiation and mechanism of BCC-HCP polymorphous transition in iron
1 Russian Federal Nuclear Center – Zababakhin Institute of Technical Physics (RFNC-VNIITF), Snezhinsk, Chelyabinsk reg., Russia
2 Institute of Solid State Chemistry, Ural Branch of RAS, Yekaterinburg
a Corresponding author: V.V.Dryomov@vniitf.ru
Published online: 7 September 2015
The present work is devoted to classical molecular dynamics investigation into microscopic mechanisms of the bcc-hcp transition in iron. The interatomic potential of EAM type used in the calculations was tested for the capability to reproduce ab initio data on energy evolution along the bcc-hcp transformation path (Burgers deformation + shuﬀe) and then used in the large-scale MD simulations. The large-scale simulations included constant volume deformation along the Burgers path to study the origin and nature of the plasticity, hydrostatic volume compression of defect free samples above the bcc to hcp transition threshold to observe the formation of new phase embryos, and the volume compression of samples containing screw dislocations to study the effect of the dislocations on the probability of the new phase critical embryo formation. The volume compression demonstrated high level of metastability. The transition starts at pressure much higher than the equilibrium one. Dislocations strongly affect the probability of the critical embryo formation and significantly reduce the onset pressure of transition. The dislocations affect also the resulting structure of the samples upon the transition. The formation of layered structure is typical for the samples containing the dislocations. The results of the simulations were compared with the in-situ experimental data on the mechanism of the bcc-hcp transition in iron.
© Owned by the authors, published by EDP Sciences, 2015
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.