Molecular dynamics simulations of point defect production in cementite and Cr23C6 inclusions in α-iron: Effects of recoil energy and temperature

Abstract

The number of point defects formed in spherical cementite and Cr23C6 inclusions embedded into ferrite (α-iron) has been studied and compared against cascades in pure versions of these materials (only ferrite, Fe3C, or Cr23C6 in a cell). Recoil energies between 100 eV and 3 keV and temperatures between 400 K and 1000 K were used. The overall tendency is that the number of point defects — such as antisites, vacancy and interstitials — increases with recoil energy and temperature. The radial distributions of defects indicate that the interface between inclusions and the host tend to amplify and restrict the defect formation to the inclusions themselves, when compared to cascades in pure ferrite and pure carbide cells.

Carbide effects on tensile deformation behavior of [001] symmetric tilt grain boundaries in bcc Fe

“…The parameterization calculated by the Fe-Cr-C potential is consistent with empirical results for carbides of Cr [30]. Interactions between Cr-carbides, Fe-carbides and edge dislocations in BCC-Fe are studied using the Fe-Cr-C potential [31][32][33][34]. This validates the reliability of the H13 potential in describing the interactions between the matrix and carbide inclusions.…”

“…This potential calculated the formation energies and elastic properties of the Cr carbides (Cr 3 C 2 , Cr 7 C 3 and Cr 23 C 6 ), which show an excellent agreement with empirical results. Atomistic simulation calculations based on Fe-Cr-C system were applied to investigate the interaction between edge dislocation and carbides under common [31,32] or irradiation conditions [33,34]. To date, research discussing the interaction between Cr carbides and GBs in BCC-Fe is scant.…”