Molecular dynamics simulations of the mechanisms controlling the propagation of bcc/fcc semi-coherent interfaces in iron

Ou, Xiaoqin; Sietsma, Jilt; Santofimia, M.J.

doi:10.1088/0965-0393/24/5/055019

Cited by 29 publications

(24 citation statements)

References 31 publications

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“…Urbassek 23,63 and, more recently, Ou et al 24 . All these studies consider the motion of fcc-bcc interfaces with "flat" boundaries, i.e.…”

Section: Appendices Appendix a Further Comparison With Experimentsmentioning

confidence: 99%

The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory

Maresca

Curtin

2017

Acta Materialia

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“…Urbassek 23,63 and, more recently, Ou et al 24 . All these studies consider the motion of fcc-bcc interfaces with "flat" boundaries, i.e.…”

Section: Appendices Appendix a Further Comparison With Experimentsmentioning

confidence: 99%

The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory

Maresca

Curtin

2017

Acta Materialia

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“…Atomistic simulations methods such as molecular dynamics (MD), have evolved as a powerful tool to analyse the mechanisms which are difficult to observe experimentally. MD simulations have been used to study different aspects in Fe based alloys such as the fcc to bcc transformation at fault intersections by Sinclair et al [16] and in systems containing bcc/fcc interfaces [17,18,19]. Wang et al have studied temperature induced martensitic phase transformations in single crystal Fe-C alloys using MD simulations [20].…”

Section: A C C E P T E D Accepted Manuscriptmentioning

confidence: 99%

Effect of pre-existing defects in the parent fcc phase on atomistic mechanisms during the martensitic transformation in pure Fe: A molecular dynamics study

2018

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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 affects 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.

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“…Thus, it has been found that grain boundaries [5,6], other planar defects such as stacking faults [7] and dislocations [8][9][10] may act as nucleation sites for the transformation. In addition, phase boundaries [11][12][13][14] and heterogeneous interfaces, such as with carbide phases [15], affect the transformation behavior; in these cases, of course, the crystal orientation at the interface is decisive.…”

Section: Introductionmentioning

confidence: 99%

Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron

Meiser

Urbassek

2018

Crystals

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Using classical molecular dynamics simulations, we studied the influence that free surfaces exert on the austenitic and martensitic phase transition in iron. For several single-indexed surfaces—such as ( 100 ) bcc and ( 110 ) bcc as well as ( 100 ) fcc and ( 110 ) fcc surfaces—appropriate pathways exist that allow for the transformation of the surface structure. These are the Bain, Mao, Pitsch, and Kurdjumov–Sachs pathways, respectively. Tilted surfaces follow the pathway of the neighboring single-indexed plane. The austenitic transformation temperature follows the dependence of the specific surface energy of the native bcc phase; here, the new phase nucleates at the surface. In contrast, the martensitic transformation temperature steadily decreases when tilting the surface from the (100) fcc to the (110) fcc orientation. This dependence is caused by the strong out-of-plane deformation that (110) fcc facets experience under the transformation; here, the new phase also nucleates in the bulk rather than at the surface.

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Molecular dynamics simulations of the mechanisms controlling the propagation of bcc/fcc semi-coherent interfaces in iron

Cited by 29 publications

References 31 publications

The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory

The austenite/lath martensite interface in steels: Structure, athermal motion, and in-situ transformation strain revealed by simulation and theory

Effect of pre-existing defects in the parent fcc phase on atomistic mechanisms during the martensitic transformation in pure Fe: A molecular dynamics study

Influence of the Crystal Surface on the Austenitic and Martensitic Phase Transition in Pure Iron

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