Phase transitions in an Fe system containing a bcc/fcc phase boundary: An atomistic study

Wang, Binjun; Urbassek, Herbert M.

doi:10.1103/physrevb.87.104108

Cited by 52 publications

(65 citation statements)

References 43 publications

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“…Since they deliver an atomistic view on the processes occurring in the sample during the transformation, they may be used to help understand the experimental results. [6][7][8] MD simulations studied the martensitic transformation in pure iron [9][10][11][12][13][14][15][16] and iron alloys [17][18][19][20][21] ; bulk samples as well as thin films 22 and nanowires 23,24 were studied. The transformation process follows in these cases well-known orientation relationships.…”

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confidence: 99%

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Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs–Pitsch pathway

Meiser

Urbassek

2016

AIP Advances

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Using classical molecular dynamics simulations and the Meyer-Entel interaction potential, we study the martensitic transformation pathway in a pure iron bi-crystal containing a symmetric tilt grain boundary. Upon cooling the system from the austenitic phase, the transformation starts with the nucleation of the martensitic phase near the grain boundary in a plate-like arrangement. The Kurdjumov-Sachs orientation relations are fulfilled at the plates. During further cooling, the plates expand and merge. In contrast to the orientation relation in the plate structure, the complete transformation proceeds via the Pitsch pathway.

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confidence: 99%

“…atomistic description of the transformation process. 12,15,22,23,[39][40][41][42] The cubic simulation box contains two equally sized fcc crystallites which are separated by a symmetric tilt GB, see Fig. 1(a).…”

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confidence: 99%

Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs–Pitsch pathway

Meiser

Urbassek

2016

AIP Advances

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“…The phase boundary plays an important role in the mechanism of phase transition. Recently, the effects of the fcc/bcc phase boundary on the thermally induced transition in the Fe bicrystal were reported by Song [14] and Wang [15,16]. Furthermore, Wang [17] also observed the mechanism of martensitic phase transition under shear deformation in the Fe bicrystal containing a fcc/bcc phase boundary.…”

Section: Introductionmentioning

confidence: 91%

Effects of B2/B19′ phase boundary on thermally induced phase transition in NiTi: An atomistic study

Qin

Shang

Wang

et al. 2015

Applied Surface Science

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“…As a result of rapid advances in computing techniques, atomistic simulations have become a powerful tool for obtaining fundamental knowledge of interfaces, 92 and numerous results have been obtained both on the thermodynamics 86,87,[93][94][95][96][97] and the kinetics [98][99][100][101][102][103] of interfaces. However, the interfaces explored so far in kinetic simulations are not typical of those observed in experiments.…”

Section: Interfacial Energy Interfacial Structure and Morphology By mentioning

confidence: 99%

“…However, the interfaces explored so far in kinetic simulations are not typical of those observed in experiments. [98][99][100][101][102][103] Therefore, we only concern ourselves here with calculations of interfacial energy by atomistic simulations. Before summarising the simulation results, several key issues that have substantial effects on the results, and that have not been paid sufficient attention in the past, will be discussed.…”

Section: Interfacial Energy Interfacial Structure and Morphology By mentioning

confidence: 99%

Faceted interfaces: a key feature to quantitative understanding of transformation morphology

Zhang

Dai

2016

npj Comput Mater

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Faceted interfaces are a typical key feature of the morphology of many microstructures generated from solid-state phase transformations. Interpretation, prediction and simulation of this faceted morphology remain a challenge, especially for systems where irrational orientation relationships (ORs) between two phases and irrational interface orientations (IOs) are preferred. In terms of structural singularities, this work suggests an integrated framework, which possibly encompasses all candidates of faceted interfaces. The structural singularities are identified from a matching pattern, a dislocation structure and/or a ledge structure. The resultant singular interfaces have discrete IOs, described with low-index g's (rational orientations) and/or Δg's (either rational or irrational orientations). Various existing models are grouped according to their determined results regarding the OR and IO, and the links between the models are clarified in the integrated framework. Elimination of defect types as far as possible in a dominant singular interface often exerts a central restriction on the OR. An irrational IO is usually due to the elimination of dislocations in one direction, i.e., an O-line interface. Analytical methods using both three-dimensional and two-dimensional models for quantitative determinations of O-line interfaces are reviewed, and a detailed example showing the calculation for an irrational interface is given. The association between structural singularities and local energy minima is verified by atomistic calculations of interfacial energies in fcc/bcc alloys where it is found that the calculated equilibrium cross-sections are in a good agreement with observations from selected alloys.

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Phase transitions in an Fe system containing a bcc/fcc phase boundary: An atomistic study

Cited by 52 publications

References 43 publications

Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs–Pitsch pathway

Martensitic transformation of pure iron at a grain boundary: Atomistic evidence for a two-step Kurdjumov-Sachs–Pitsch pathway

Effects of B2/B19′ phase boundary on thermally induced phase transition in NiTi: An atomistic study

Faceted interfaces: a key feature to quantitative understanding of transformation morphology

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