J. Mater. Sci. Technol. ›› 2019, Vol. 35 ›› Issue (11): 2638-2646.DOI: 10.1016/j.jmst.2019.04.035
• Orginal Article • Previous Articles Next Articles
Sun Zhi-penga, Zhang Jin-yua, Dai Fu-zhib, Xu Bena, Zhang Wen-zhenga*()
Received:
2019-01-09
Revised:
2019-03-17
Accepted:
2019-04-10
Online:
2019-11-05
Published:
2019-10-21
Contact:
Zhang Wen-zheng
About author:
1The authors equally contributed to this work.
Sun Zhi-peng, Zhang Jin-yu, Dai Fu-zhi, Xu Ben, Zhang Wen-zheng. A molecular dynamics study on formation of the self-accommodation microstructure during phase transformation[J]. J. Mater. Sci. Technol., 2019, 35(11): 2638-2646.
Fig. 2. Initial configuration for MD simulation. (a) 3D simulation cell: a BCC precipitate enclosed by the FCC matrix, with blue atoms representing precipitate atoms and FCC atoms being deleted in this figure for clarity. af is the lattice parameter of austenite (FCC) phase. Red and green atoms, identified by the decomposition of Nye tensor method [42], are atoms near the core of the interfacial dislocations with Burgers vectors 1/2[110]f$\lvert$1/2[111]b and 1/2[101]f$\lvert$1/2[100]b , respectively. The Burgers vectors of these two sets of dislocations can be double-confirmed by applying the Burgers circuit shown in (b) [01$\bsr{1}$]f view and (c) [011]f view.
Fig. 4. Precipitate growth at 500 K before new ferrite grain forms. (a-d) the [100]f view of the growth process, (e-h) the view along the straight portion of interfacial dislocations.
Fig. 5. Evolution of the orientation relationship during the growth of the initial ferrite grain. Angle 1 is the deviation angle between [110]f and [111]b, while angle 2 represents the deviation angle between [110]f and [100]b.
Fig. 6. The self-accommodation process by the formation of new ferrite grains with various ORs at 500 K. (a-e) are snapshots showing the sequence of the ferrite grain formation. For clarity, all FCC and interface atoms are deleted. (f) is the common neighbor analysis (CNA) of the lamellar part in (e) from the [1$\bar{1}$0]b view, which shows a twin relationship between adjacent BCC grains.
Fig. 8. The interaction energy field in the system with an eigenstrain corresponds to the formation of ferrite grains in (a) BC 1; (b) BC 2; (c) BC 3.
Fig. 9. Schematic flow chart showing the rules of OR selection with the consideration of both the elastic interaction energy Einterr and the interfacial energy. The ‘T’ or ‘NT’ in a circle represents a twin- or near twin-related relationship between the ORs at the two ends of the line and coherent twin boundary will form between the two ferrite grains, while ‘L’ in a circle indicates that a low-angle grain boundary will form between the two ferrite grains.
Fig. 10. Interfacial energy variation with the tilt angle of symmetric tilt grain boundaries with respect to [1$\bar{1}$S0]b rotation axis. Grain boundaries with low Σ-values are labeled associated with energy cusps.
ORs | Twin ORs | Near-twin ORs | |
---|---|---|---|
KS1 | KS23 | NW11 | |
KS2 | KS24 | NW12 | |
KS3 | KS21 | NW9 | |
KS4 | KS22 | NW10 | |
KS5 | KS14 | NW6 | |
KS6 | KS13 | NW5 | |
KS7 | KS16 | NW8 | |
KS8 | KS15 | NW7 | |
KS9 | KS20 | NW12 | |
KS10 | KS19 | NW11 | |
KS11 | KS18 | NW10 | |
KS12 | KS17 | NW9 | |
KS13 | KS6 | NW2 | |
KS14 | KS5 | NW1 | |
KS15 | KS8 | NW4 | |
KS16 | KS7 | NW3 | |
KS17 | KS12 | NW8 | |
KS18 | KS11 | NW7 | |
KS19 | KS10 | NW6 | |
KS20 | KS9 | NW5 | |
KS21 | KS3 | NW3 | |
KS22 | KS1 | NW1 | |
KS23 | KS2 | NW2 | |
KS24 | KS4 | NW4 | |
NW1 | None | KS14 | KS23 |
NW2 | None | KS13 | KS24 |
NW3 | None | KS16 | KS21 |
NW4 | None | KS15 | KS22 |
NW5 | None | KS6 | KS20 |
NW6 | None | KS5 | KS19 |
NW7 | None | KS8 | KS18 |
NW8 | None | KS7 | KS17 |
NW9 | None | KS3 | KS12 |
NW10 | None | KS4 | KS11 |
NW11 | None | KS1 | KS10 |
NW12 | None | KS2 | KS9 |
Table A1 ORs with a twin or near-twin relationship.
ORs | Twin ORs | Near-twin ORs | |
---|---|---|---|
KS1 | KS23 | NW11 | |
KS2 | KS24 | NW12 | |
KS3 | KS21 | NW9 | |
KS4 | KS22 | NW10 | |
KS5 | KS14 | NW6 | |
KS6 | KS13 | NW5 | |
KS7 | KS16 | NW8 | |
KS8 | KS15 | NW7 | |
KS9 | KS20 | NW12 | |
KS10 | KS19 | NW11 | |
KS11 | KS18 | NW10 | |
KS12 | KS17 | NW9 | |
KS13 | KS6 | NW2 | |
KS14 | KS5 | NW1 | |
KS15 | KS8 | NW4 | |
KS16 | KS7 | NW3 | |
KS17 | KS12 | NW8 | |
KS18 | KS11 | NW7 | |
KS19 | KS10 | NW6 | |
KS20 | KS9 | NW5 | |
KS21 | KS3 | NW3 | |
KS22 | KS1 | NW1 | |
KS23 | KS2 | NW2 | |
KS24 | KS4 | NW4 | |
NW1 | None | KS14 | KS23 |
NW2 | None | KS13 | KS24 |
NW3 | None | KS16 | KS21 |
NW4 | None | KS15 | KS22 |
NW5 | None | KS6 | KS20 |
NW6 | None | KS5 | KS19 |
NW7 | None | KS8 | KS18 |
NW8 | None | KS7 | KS17 |
NW9 | None | KS3 | KS12 |
NW10 | None | KS4 | KS11 |
NW11 | None | KS1 | KS10 |
NW12 | None | KS2 | KS9 |
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