J. Mater. Sci. Technol. ›› 2021, Vol. 67: 50-60.DOI: 10.1016/j.jmst.2020.06.021
• Research article • Previous Articles Next Articles
Jin-Yu Zhanga, Fu-Zhi Daib, Zhi-Peng Suna,c, Wen-Zheng Zhanga,*()
Received:
2020-01-12
Revised:
2020-05-24
Accepted:
2020-06-13
Published:
2021-03-20
Online:
2021-04-15
Contact:
Wen-Zheng Zhang
About author:
* E-mail address: zhangwz@tsinghua.edu.cn (W.-Z. Zhang).Jin-Yu Zhang, Fu-Zhi Dai, Zhi-Peng Sun, Wen-Zheng Zhang. Structures and energetics of semicoherent interfaces of precipitates in hcp/bcc systems: A molecular dynamics study[J]. J. Mater. Sci. Technol., 2021, 67: 50-60.
Fig. 1. Schematic of the 3D interface structure of α precipitate in β matrix in hcp/bcc systems. The thin lines and thick lines indicate the fine-spaced and coarse-spaced dislocations, respectively.
O-line model | Experiments | Discrepancy | ||
---|---|---|---|---|
aβ/aα | 1.10 | 1.10 | 0.00 | |
cα/aα | 1.58 | 1.59 | 0.01 | |
OR | δ(°) | 0.5 | 0.5 | 0.0 |
γ(°) | 0.7 | 0.7 | 0.0 | |
IL | [5.0 2.7 3.1]β | [5 2.6 2.8]β | 2.7° | |
HP | nHP | (-13 11.6 10.6)β | (-13 10.2 10.1)β | 3.1° |
b1 | [ | [ | same | |
d1/aβ | 39.2 | 33.8 | 5.4 |
Table 1 Interface geometries from the O-line model and the experimental observations.
O-line model | Experiments | Discrepancy | ||
---|---|---|---|---|
aβ/aα | 1.10 | 1.10 | 0.00 | |
cα/aα | 1.58 | 1.59 | 0.01 | |
OR | δ(°) | 0.5 | 0.5 | 0.0 |
γ(°) | 0.7 | 0.7 | 0.0 | |
IL | [5.0 2.7 3.1]β | [5 2.6 2.8]β | 2.7° | |
HP | nHP | (-13 11.6 10.6)β | (-13 10.2 10.1)β | 3.1° |
b1 | [ | [ | same | |
d1/aβ | 39.2 | 33.8 | 5.4 |
Notations of dislocations | Burgers vectors in α | Burgers vectors in β |
---|---|---|
b1 | [ | [ |
b2 | [ | [ |
b3 | [ | [ |
b4 | [ | [ |
b5 | [ | [ |
b6 | [ | [ |
b7 | [- | [- |
Table 2 The Burgers vectors of the possible interfacial dislocations.
Notations of dislocations | Burgers vectors in α | Burgers vectors in β |
---|---|---|
b1 | [ | [ |
b2 | [ | [ |
b3 | [ | [ |
b4 | [ | [ |
b5 | [ | [ |
b6 | [ | [ |
b7 | [- | [- |
Fig. 2. (a) The variation of the energy of the interfaces containing the IL. The orientations corresponding to the $\Delta \mathbf{g}$ vectors, the HP, and the SF are labeled. (b) Wulff construction of the equilibrium morphology of the cross-section of the precipitate normal to the IL.
Fig. 3. Dislocation structures in the preferred facets. (a) The dislocation structure of the HP. (b) The dislocation structure of the SF. Atoms at the dislocation cores with different Burgers vectors are shown by different colors.
Fig. 4. Dislocation structures in the end face normal to the IL. Atoms at the dislocation cores with different Burgers vectors are shown by different colors. The IL is normal to the paper and the normal of the HP is along the vertical direction.
Fig. 5. Dislocation structures in the interfaces around a 3D α precipitate in the β matrix. Atoms in the α phase and at the dislocation cores with different Burgers vectors are shown by different colors. The x-direction is parallel to the IL and the z-direction is parallel to the normal of the HP.
Fig. 6. Projected atomic structures of the interfaces. (a) The HP viewed from [0-11]β | [0001]α (b) The HP viewed from [111]β | [[11], [12], [13], [14], [15], [16], [17], [18], [19], [20]]α. (c) The SF viewed from [111]β | [[11], [12], [13], [14], [15], [16], [17], [18], [19], [20]]α. (d) The dislocations of b2 and b3 in the end face viewed from [0-11]β | [0001]α. The atoms in the crystals and at the dislocation cores are shown by different colors.
Fig. 7. Two unit cells of the bcc lattice and the calculated dislocation networks in the end face by the generalized O-element approach. (a) Calculated dislocation network corresponding to the Wigner-Seitz cell; (b) Wigner-Seitz cell of the bcc lattice; (c) Calculated dislocation network corresponding to the hexagonal prism; (d) Hexagonal prism as a unit cell of the bcc lattice, with four faces corresponding to b1~b4. The IL is normal to the paper in (a) and (c). The dislocation segments with different Burgers vectors are shown by different colors. The traces of the HP and the SF are shown by dashed lines in (c).
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