Misorientation mediates dislocation phase boundary interactions in FCC to BCC transformation: A phase field crystal study

doi:10.1016/j.metadv.2026.02.013

Abstract

Abstract:

Through phase-field crystal simulations, we systematically investigate the effects of grain misorientation angle θ on phase transformation kinetics and defect evolution mechanisms. The results reveal a significant dependence of phase transformation pathways and energy relaxation behavior on θ. For θ was 0°-5°, the phase transformation process exhibits a two-stage characteristic, where dislocation annihilation induced by incoherent interfaces dominates the later stage of energy relaxation; consequently, the rate of energy stabilization lags significantly behind that of phase transformation. At θ was 5°, pinned dislocations form stable structures at subgrain boundaries, resulting in a local maximum in the system's free energy. For θ was 5°-8°, the phase transformation demonstrated multi-stage, spatially selective evolution: the upper and lower phase boundaries (parallel to the X-axis) undergo preferential structural reorganization, while the left and right phase boundaries (parallel to the Y-axis) exhibit delayed transformation due to high migration energy barriers. This study further elucidates the inherent non-synchronicity between the completion of phase transformation and energy stabilization. In systems with 0°-5°, energy relaxation is governed by dislocation migration kinetics; conversely, systems with 5°-8° achieve co-stabilization of structure and energy through defect annihilation at phase boundaries. This study’s defect-interface interaction model offers a theoretical basis for precisely controlling microstructural evolution during phase transformations.

Key words: Phase transformation, Phase field crystal, Dislocation, Lattice distortion

Zhuo Song, Huanqing Li, Xiaolin Tian, Hua Hou, Yuhong Zhao. Misorientation mediates dislocation phase boundary interactions in FCC to BCC transformation: A phase field crystal study[J]. Metals Advances, 2026, 43: 98-105.

Figures/Tables 10

Fig. 1. Phase diagrams of square phase, triangle phase and liquid phase [29].

Table 1. Initial parameter.

Scheme	Initial atomic density, $ \bar{n}$	Temperature, σ	Orientation angle
A	−0.01	0.08	θ_FCC=0°,θ_BCC=1°
B	−0.01	0.08	θ_FCC=0°, θ_BCC=2°
C	−0.01	0.08	θ_FCC=0°, θ_BCC=3°
D	−0.01	0.08	θ_FCC=0°, θ_BCC=4°
E	−0.01	0.08	θ_FCC=0°, θ_BCC=5°
F	−0.01	0.08	θ_FCC=0°, θ_BCC =6°
G	−0.01	0.08	θ_FCC=0°, θ_BCC=7°
H	−0.01	0.08	θ_FCC=0°, θ_BCC=8°

Fig. 2. Structure settings: (a) schematic diagram of the two-dimensional projection plane taken by BCC and FCC, (b) initial structure diagram.

Fig. 3. Misorientation angle of the phase structure transition density field evolution results (a1-c1) is 1°, which are t*= 7000, t*= 10000 and t*= 27000, respectively. The misorientation angle of (a2-c2) is 2°, t*= 7000, t*= 33000 and t*= 45000, respectively.

Fig. 4. Misorientation angle of the phase structure transition density field evolution results (a1-c1) is 3°, which are t*= 7000, t*= 45000 and t*= 53000, respectively. The misorientation angle of (a2-c2) is 4°, t*= 7000, t*= 120000 and t*= 135000, respectively.

Fig. 5. Misorientation angle of the phase structure transition density field (a1-c1) is 6°, which is t*= 7000, t*= 50000 and t*= 80000, respectively. The misorientation angle of (a2-c2) is 7°, t*= 7000, t*= 40000 and t*= 110000, respectively. The misorientation angle of (a3-c3) is 8°, t*= 7000, t*= 40000 and t*= 131000, respectively.

Fig. 6. Misorientation angle of the phase structure transition density field evolution results (a-d) is 5°, which are t*= 7000, t*= 43000, t*= 52000 and t*= 150000, respectively.

Fig. 7. Curves of free energy variation with time during the phase transformation process of systems with different misorientation angles.

Fig. 8. Final steady-state reference state free energy of phase structure transition in different grain misorientation angle systems.

Fig. 9. Rate of phase transformation and the rate of energy tending to steady state in the system with different grain misorientation angles.

References 34

[1]	T.Z. Xin, S. Tang, F. Ji, L.Q. Cui, B.B. He, X. Lin, X.L. Tian, H. Hou, Y.H. Zhao, M. Ferry, Acta Mater. 239 (2022) 118248.
[2]	T.Z. Xin, Y.H. Zhao, R. Mahjoub, J.X. Jiang, A. Yadav, K. Nomoto, R.M. Niu, S. Tang, F. Ji, Z. Quadir, D. Miskovic, J. Daniels, W.Q. Xu, X.Z. Liao, L.Q. Chen, K. Hagihara, X.Y. Li, S. Ringer, M. Ferry, Sci. Adv. 7 (2021) eabf3039. DOI URL
[3]	H.W. Ånes, A.T.J. van Helvoort, K. Marthinsen, Acta Mater. 248 (2023) 118761. DOI URL
[4]	X.T. Xu, Z. Song, K.L. Wang, H.Q. Li, Y. Pan, H. Hou, Y.H. Zhao, J. Mater. Sci. Technol. 219 (2025) 307-325.
[5]	L. Pun, V. Langi, A.R. Ruiz, M. Isakov, M. Hokka, Mater. Sci. Eng. A 900 (2024) 146481. DOI URL
[6]	X.S. Yang, X. Wang, W.J. Huang, D.H. Lu, M.F. Liu, X.H. Zhu, H.P. Dong, W.Y. Qiu, J. Mater. Res. Technol. 33 (2024) 8780-8788.
[7]	W.K. Yang, K.L. Wang, J.Q. Pei, X.C. Shi, H. Hou, Y.H. Zhao, Comput. Mater. Sci. 228 (2023) 112338. DOI URL
[8]	R.G. Li, Q. Tan, Y.K. Wang, Z.R. Yan, Z.W. Ma, Y.D. Wang, Materialia 15 (2021) 101030.
[9]	F.Z. Guo, Z.B. Yin, J.T. Yuan, Ceram. Int. 49 (2023) 27983-27992. DOI URL
[10]	M. Kimiecik, J.W. Jones, S. Daly, Acta Mater. 94 (2015) 214-223. DOI URL
[11]	Y.H. Zhao, T.Z. Xin, S. Tang, H. Wang, X. Fang, H. Hou, MRS Bull. 49 (2024) 613-625. DOI
[12]	Y.H. Zhao, Mater. Genome Eng. Adv. 2 (2024) e44.
[13]	W.P. Chen, H. Hou, Y.T. Zhang, W. Liu, Y.H. Zhao, Acta Metall. Sin. -Engl. Lett. 36 (2023) 1791-1804.
[14]	Q.W. Guo, H. Hou, K.L. Wang, M.X. Li, P.K. Liaw, Y.H. Zhao, NPJ Comput. Mater. 9 (2023) 185. DOI
[15]	L.Q. Chen, Y.H. Zhao, Prog. Mater. Sci. 124 (2022) 100868. DOI URL
[16]	Y.H. Zhao, NPJ Comput. Mater. 9 (2023) 94. DOI
[17]	X.L. Pei, J.Q. Pei, H. Hou, Y.H. Zhao, NPJ Comput. Mater. 11 (2025) 27. DOI
[18]	Y.H. Zhao, H. Xing, L.J. Zhang, H.B. Huang, D.K. Sun, X.L. Dong, Y.X. Shen, J. C. Wang, Acta Metall. Sin.-Engl. Lett. 36 (2023) 1749-1775.
[19]	K.R. Elder, M. Katakowski, M. Haataja, M. Grant, Phys. Rev. Lett. 88 (2002) 245701. DOI URL
[20]	S. Tang, Z.J. Wang, Y.L. Guo, J.C. Wang, Y.M. Yu, Y.H. Zhou, Acta Mater. 60 (2012) 5501-5507. DOI URL
[21]	C. Guo, J.C. Wang, J.J. Li, Z.J. Wang, Y.H. Huang, J.W. Gu, X. Lin, Acta Mater. 145 (2018) 175-185. DOI URL
[22]	L.M. Li, H.Q. Li, P.Y. Lei, W. Liu, L.W. Chen, H. Hou, Y.H. Zhao, J. Magnes. Alloy. 13 (2025) 697-708.
[23]	C. Shuai, W. Liu, H.Q. Li, K.L. Wang, Y.T. Zhang, T.Z. Xie, L.W. Chen, H. Hou, Y.H. Zhao, Int. J. Plast. 170 (2023) 103772. DOI URL
[24]	J. Em-Udom, N. Pisutha-Arnond, IOP Conf. Ser. Mater. Sci. Eng. 361 (2018) 012009.
[25]	M.X. Li, H.Q. Li, Y.H. Liu, K.A. Wang, W. Liu, H. Hou, Y.H. Zhao, Mater. Sci. Eng. A 884 (2023) 145562. DOI URL
[26]	X.L. Tian, Y.H. Zhao, D.W. Peng, Q.W. Guo, Z. Guo, H. Hou, Trans. Nonferrous Met. Soc. China 31 (2021) 1175-1188. DOI URL
[27]	X.L. Tian, Y.H. Zhao, T. Gu, Y.L. Guo, F.Q. Xu, H. Hou, Mater. Sci. Eng. A 849 (2022) 143485. DOI URL
[28]	X.Q. Song, Y.X. Wang, J. Zhang, Y.L. Lu, Y.F. Wang, Z. Chen, Mater. Sci. Eng. A 806 (2021) 140820. DOI URL
[29]	M. Greenwood, N. Provatas, J. Rottler, Phys. Rev. Lett. 105 (2010) 045702. DOI URL
[30]	Y.H. Huang, J.C. Wang, Z.J. Wang, J.J. Li, C. Guo, Comput. Mater. Sci. 159 (2019) 420-427. DOI URL
[31]	J.W. Liu, X. Luo, B. Huang, Y.Q. Yang, W.J. Lu, X.W. Yi, H. Wang, Acta Metall. Sin. Acta Metall. Sin.- Engl. Lett. 36 (2023) 758-770.
[32]	C. Chen, J.J. Yu, J.Y. Lu, J. Zhang, X. Su, C.H. Qian, Y.L. Chen, W.X. Ji, M.P. Liu, Acta Metall. Sin. -Engl. Lett. 36 (2023) 1709-1718.
[33]	X.T. Lian, J.L. An, L. Wang, H. Dong, Acta Metall. Sin. -Engl. Lett. 35 (2022) 1895-1902.
[34]	J. Dong, J.F. Jiang, Y. Wang, M.J. Huang, J.B. Cui, T. Song, Acta Metall. Sin. -Engl. Lett. 38 (2025) 449-464.