Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling

Zhou, Lun; Pan, J. S.; Lang, Lin; Tian, Zean; Mo, Yibo; Dong, Kun

doi:10.1039/d1ra06777j

Cited by 10 publications

(8 citation statements)

References 39 publications

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“…The early stages of the homogeneous crystal nucleation was further investigated on a scale much larger than what is possible from the ab initio molecular dynamics but with a similar accuracy. Results show that aluminium follows a single step nucleation process with an emerging fcc ordering and hcp stacking fault defects, confirming recent works using large scale molecular dynamics [120,121], and also consistent with very recent simulations on nucleation during cooling [122]. A single step nucleation pathway with bcc nuclei is also observed at high pressure.…”

Section: Discussionsupporting

confidence: 90%

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Jakse¹,

Sandberg²,

Granz³

et al. 2022

J. Phys.: Condens. Matter

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In studying solidiﬁcation process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and the liquid states. Taking into account rare nucleation events or structural relaxation under deep undercooling conditions requires much larger length scales and longer time scales than those achievable by ab initio molecular dynamics (AIMD). This problem is addressed by means of classical MD simulations using a well established high dimensional neural network potential trained on a relevant set of conﬁgurations generated by AIMD. Our dataset contains various crystalline structures and liquid states at diﬀerent pressures, including their time ﬂuctuations in a wide range of temperatures considering only their energy labels. Applied to elemental aluminium, the resulting potential is shown to be eﬃcient to reproduce the basic structural, dynamics and thermodynamic quantities in the liquid and undercooled states without the need to include neither explicitly the forces nor all kind of conﬁgurations in the training procedure. The early stage of crystallization is further investigated on a much larger scale with one million atoms, allowing us to unravel features of the homogeneous nucleation mechanisms in the fcc phase at ambient pressure as well as in the bcc phase at high pressure with unprecedented accuracy close to the ab initio one. In both case, a single step nucleation process is observed.

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Section: Discussionsupporting

confidence: 90%

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Jakse¹,

Sandberg²,

Granz³

et al. 2022

J. Phys.: Condens. Matter

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“…[ 61 ] Further, the rapid quenching freezes the atomic positions of the newly formed crystal structure (1T‐phase), causing the phase transformation from 2H to 1T. [ 62–64 ] Furthermore, lattice strain was induced in Cu 2 Se during the transformation from α to β phase, caused by local migration of Cu‐ions due to high‐temperature exposure. [ 65 ]…”

Section: Resultsmentioning

confidence: 99%

Scaling up Simultaneous Exfoliation and 2H to 1T Phase Transformation of MoS₂

Kiran,

Kumar,

Pandit

et al. 2024

Adv Funct Materials

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Large‐scale production of high‐quality ultrathin layers (1–3 nm) of molybdenum disulfide (MoS2) with absolute (≈100%) 1T‐phase is still in its infancy. Therefore, it is extremely crucial to have a technique for the mass production of ultrathin 1T‐MoS2 layers. Here, a direct, single‐step, and ultra‐fast technique that produces high‐quality ultrathin layers of 1T‐MoS2 with a production rate as high as 58 g h−1 without the usage of any intercalates or solvents is demonstrated. The exfoliated ultrathin 1T‐MoS2 layers exhibited ≈100% 1T‐phase with a large specific surface area (67 m2 g−1), higher electrical conductivity (140 S m−1), high thermal stability (up to 500 °C) and hydrophilicity (water contact angle (WCA): ≈23.4⁰). The ultrathin 1T‐MoS2 layers showed a higher specific capacitance of 420 F g−1; perhaps an ideal candidate for the electrodes of supercapacitors. Moreover, the ultrathin 1T‐MoS2 layer exhibited better mechanical flexibility and retained its original performance on bending between 0 and 180⁰ angles. Further, to assess the adeptness of the protocol, An initial trial is done on other transition metal dichalcogenides (TMDs) i.e., tungsten disulfide (WS2), and observe similar results. The work sheds light on the simultaneous exfoliation and phase transformation of TMDs in large quantities, and detailed proofs‐of‐concept demonstrate its application in next‐generation energy storage devices.

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“…The formation and evolution of the crystal nucleus have an important effect on the solidification structure. 8 Since the formation and growth of the crystal nucleus are very fast, it is difficult to reveal its micro details in experiments, while molecular dynamics (MD) simulation can exhibit this process very well. In recent years, using MD simulations, many works have investigated the microstructure evolution details of tungsten and tungsten alloys during the deformation or solidification processes.…”

Section: Introductionmentioning

confidence: 99%

Formation and evolution of topologically closepacked crystals during the rapid solidification of liquid metal tungsten

Wang

Zhou

et al. 2023

CrystEngComm

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Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling

Abstract: After nucleation, metastable HCP regions experience the following 3 stages: HCP–FCC transformation, region regularization, and dislocation pinning or HCP–FCC transformation again.

Cited by 10 publications

References 39 publications

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Scaling up Simultaneous Exfoliation and 2H to 1T Phase Transformation of MoS₂

Formation and evolution of topologically closepacked crystals during the rapid solidification of liquid metal tungsten

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Atomic structure evolutions and mechanisms of the crystallization pathway of liquid Al during rapid cooling

Abstract: After nucleation, metastable HCP regions experience the following 3 stages: HCP–FCC transformation, region regularization, and dislocation pinning or HCP–FCC transformation again.

Cited by 10 publications

References 39 publications

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Machine learning interatomic potentials for aluminium: application to solidification phenomena

Scaling up Simultaneous Exfoliation and 2H to 1T Phase Transformation of MoS2

Formation and evolution of topologically closepacked crystals during the rapid solidification of liquid metal tungsten

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Scaling up Simultaneous Exfoliation and 2H to 1T Phase Transformation of MoS₂