First-principles calculation for displacive phase transition of atomic-scale precipitates in aluminum alloys

Liang, Jia; Liu, Z.R.; Rao, Kui; Hu, Jing-Xin; Li, Dongyang

doi:10.1016/j.physleta.2021.127569

Cited by 4 publications

(2 citation statements)

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“…We investigate the interaction between LITs by monitoring the potential energy change of the Zr-Nb system as function of the distance between LITs by building a supercell with size 11×11×11 of perfect ω unit cells, two of which are replaced by LIT unit cells. The potential energy as a function of the LIT-LIT distance along three different directions (i.e., [11][12][13][14][15][16][17][18][19][20]ω a axis, [-1100]ω b axis, and [0001]ω c axis) is monitored 50 times and the results averaged. As shown in Fig.…”

Section: Discussionmentioning

confidence: 99%

“…On the one hand, dopants can influence the nucleation barrier of the product phase, which governs the incubation time and starting transition temperatures or pressures of the new phase [11,12]. On the other, solute atoms can induce local lattice distortion or change the local chemical environment, thus altering the growth process in new phases [13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

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Enhancing the stability of the ω phase of zirconium alloys via local interlayer twists

Zhao

Zong

et al. 2023

Phys. Rev. B

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The addition of solute provides an effective means to alter the stability of phases in metallic materials. This is particularly true for the metastable ω phase in Tiand Zr-based alloys, however, the underlying mechanism remains inconclusive. In the present work, we show that the ω→β phase transformation process can be hindered to stabilize the ω phase over a wide temperature and pressure range. This is demonstrated by molecular dynamics (MD) simulations ofZr-Nb alloys. In particular, we show that Nb dopants lead to the formation of a novel defect structure in the Zr-ω phase, i.e., there is a co-rotation of 6 atoms in the {0002} plane by 30° along the c-axis of the ω lattice. We refer to this as a local interlayer twist (LIT). The LITs are energetically preferred within Nb-rich regions and can interlock ω lattices, thus retarding the ω→β phase transformation. Furthermore, our DFT calculations suggest that this mechanism should work in Zr-and Ti-based alloys with small solute atoms. The findings enrich our understanding of complex phase transformation kinetics in alloys.

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