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Author Ryzhkov, M.v. ♦ Ionov, G.v. ♦ Sapozhnikov, F.a. ♦ Smirnov, N.a. ♦ Dremov, V.v. ♦ Karavaev, A.v. ♦ Vorobyova, M.a.
Source Directory of Open Access Journals (DOAJ)
Content type Text
Publisher EDP Sciences
File Format PDF
Date Created 2015-09-21
Copyright Year ©2015
Language English
Subject Domain (in LCC) QC1-999
Subject Keyword Science ♦ Physics
Abstract 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.
ISSN 2100014X
Age Range 18 to 22 years ♦ above 22 year
Educational Use Research
Education Level UG and PG ♦ Career/Technical Study
Learning Resource Type Article
Publisher Date 2015-01-01
e-ISSN 2100014X
Journal EPJ Web of Conferences
Volume Number 94
Starting Page 04023


Source: Directory of Open Access Journals (DOAJ)