Molecular dynamics (MD) simulations are used to study the effect of different defect configurations and their arrangements in the parent fcc phase on atomistic mechanisms during the martensitic transformation mechanisms in pure Fe. The defect configurations considered are stacking faults (SF) and twin boundaries (TB) in single crystal fcc. Three arrangements of these defect structures are considered: parallel TB, intersecting SF, and intersecting SF and TB. Each of these defect configurations affect the transformation mechanisms and transformation temperatures. Parallel TB are the lowest-barrier sites for the atomic shear and thus accelerate the transformation process. The fcc phase with parallel TB follows the Nishiyama-Wasserman (NW) martensitic transformation mechanism. On the other hand, intersecting SF impede the atomic shear and thus retard the transformation. The atomistic transformation mechanism in this case first follows the hcp to bcc Burgers path and then the fcc to bcc Olson-Cohen model. The intersecting SF and TB result in a combined effect of both the previous cases. The simulation results show the occurrence of different atomistic mechanisms during martensitic transformation depending on the type of defects present in the parent fcc phase.@en

Molecular dynamics simulations are used to investigate the atomic effects of carbon (C) addition in Fe on the martensitic phase transformation in the presence of pre-existing defects such as stacking faults and twin boundaries. The pre-existing defect structures in Fe-C alloys have the same effect on the atomistic mechanisms of martensitic transformation as in pure Fe. However, C addition decreases the martensitic transformation temperature. This effect is captured by characterizing three parameters at the atomic level: atomic shear stresses, atomic energy, and total energy as a function of temperature for face-centered-cubic (fcc) and body-centered-cubic (bcc) phases. The thermodynamic effect of fcc phase stabilization by C addition is revealed by the atomic energy at a particular temperature and total energy as a function of temperature. The barrier for fcc-to-bcc transformation is revealed by analysis of atomic shear stresses. The analysis indicates that addition of C increases the atomic shear stresses for atomic displacements during martensitic transformation, which in turn decreases the martensitic transformation temperature.@en

Addition of solutes such as lithium enhances ductility of hexagonal-close-packed (hcp) magnesium (Mg). However, the atomistic underpinning of Li addition on individual deformation mechanisms remain unclear and is the focus of the present work. We compared the deformation mechanisms in nanocrystalline (NC) and single crystal simulation systems of pure Mg and Mg-Li hcp alloys. Five deformation modes are observed in the pure NC Mg with randomly oriented grains – one basal {0001} 〈112¯0〉, one pyramidal type-I {101¯1} 〈112¯3〉, and three twinning slip systems {101¯2} 〈101¯1〉,{101¯3} 〈303¯2〉, and {101¯1} 〈101¯2〉. Distributing 10 at.% Li randomly to this NC Mg decreased its compressive yield strength by 14.5%. This also increases the ductility by activating non-basal deformation modes and by reducing the plastic anisotropy. We benchmarked these results by comparing the effect of Li addition on these deformation modes in Mg single crystals. Finally, we present a formability parameter (Fp) model based on unstable stacking fault energy, twin fault energy, and nucleation stress for dislocations (τNS). Quantifying the changes in Fp values for the Mg-Li alloys with respect to pure Mg in single crystal simulations explain the decrease in compressive yield strength and change in deformation mechanisms with Li additions. A sensitivity analysis study, comparing our CD-EAM results with a MEAM potential, shows that the effects of Li on the single deformation mechanisms are potential independent. Lastly, while results for Mg-10 at.% Li random alloy are presented here, similar conclusions can be drawn for other compositions of this hcp Mg-Li alloy.@en