Pressure tuned incommensurability and guest structure transition in compressed scandium from machine learning atomic simulation

Zhu, Shengcai; Zhen-bo, Huang; Hu, Qiao‐Sheng; Xu, Liang

doi:10.1039/d1cp05803g

Cited by 3 publications

(3 citation statements)

References 44 publications

(61 reference statements)

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“…To date, this method has successfully been used to predict the lowenergy pathways of crystal phase transitions, such as AlPO 4, 47 carbon allotropes, 48,49 and Sc. 50 2.2. DFT Calculations.…”

Section: Reaction Pathway Sampling Based On the Ssw-nn Methodmentioning

confidence: 99%

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Phase-Transition Mechanism and the Atomic Interface Structure of Brookite to Rutile: Resolving from Machine-Learning Global Pathway Sampling

Chen

Zhu

2022

J. Phys. Chem. C

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The rich structural polymorphism of TiO2 provides an opportunity to construct a heterophase junction, which reportedly improves the photocatalyst performance. In the past, using the partial phase transition to fabricate brookite/rutile biphase materials has attracted much attention. Although many of the experiments have studied the phase transition of brookite to rutile, to date, the atomistic mechanisms and its atomic heterophase junction structure remain unclear. In this paper, the stochastic surface walking method and neural network method (SSW-NN) are utilized to map out the local potential energy surface (PES) of brookite and resolve the lowest energy barrier transition path. We show that brookite first transforms into the TiO2-II structure, and then the TiO2-II transforms into rutile with the overall orientation relation (100)B//(100)II, [010]B//[010]II, and (001)II//(101)R, [100]II//[010]R. Anatase is a byproduct rather than an intermediate phase during the brookite-to-rutile phase transition. The well-matched interfaces between brookite and TiO2-II, TiO2-II, and rutile possess spatially separated CBM and VBM, while the disordered junction between brookite and rutile shows frustrated electron/hole transport. The proposed mechanisms not only clarify the role of anatase in the brookite-to-rutile transition but also help to understand the nature of higher photocatalyst performance of the biphase.

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Section: Reaction Pathway Sampling Based On the Ssw-nn Methodmentioning

confidence: 99%

“…Based on the NN potential, we can construct the local PES of brookite within a reasonable time, as well as achieve high computational accuracy. To date, this method has successfully been used to predict the low-energy pathways of crystal phase transitions, such as AlPO 4, carbon allotropes, , and Sc …”

Section: Methodsmentioning

confidence: 99%

Phase-Transition Mechanism and the Atomic Interface Structure of Brookite to Rutile: Resolving from Machine-Learning Global Pathway Sampling

Chen

Zhu

2022

J. Phys. Chem. C

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“…Combining machine learning potentials with intelligent methods such as evolutionary algorithm and PSO have demonstrated the effectiveness for exploring multidimensional PES. A recent study of elemental Sc, in particular, demonstrates the accuracy of well-trained neural network potential and SSW in describing incommensurate structures and phase transitions [221]. A limitation of machine learning potential is that the interatomic interactions are only considered inside a cutoff sphere centered by each atom [222], which would not account well for systems where long-range interactions or quantum interference are significant.…”

Section: Challenges and Opportunitiesmentioning

confidence: 99%

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics

Yao

2022

J. Phys.: Condens. Matter

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In recent years, theoretical studies have moved from a traditionally supporting role to a more proactive role in the research of phase transitions at high pressures. In many cases, theoretical prediction leads the experimental exploration. This is largely owing to the rapid progress of computer power and theoretical methods, particularly the structure prediction methods tailored for high-pressure applications. This review introduces commonly used structure searching techniques based on static and dynamic approaches, their applicability in studying phase transitions at high pressure, and new developments made toward predicting complex crystalline phases. Successful landmark studies for each method are discussed, with an emphasis on elemental solids and their behaviors under high pressure. The review concludes with a perspective on outstanding challenges and opportunities in the field.

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Glassy heat capacity from overdamped phasons and hypothetical phason-induced superconductivity in incommensurate structures

et al. 2023

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Pressure tuned incommensurability and guest structure transition in compressed scandium from machine learning atomic simulation

Abstract: Scandium (Sc) is the lightest non-main-group element and transforms to a host-guest (H-G) incommensurate structure under gigapascal (GPa) pressures. While the host structure is stable over a wide pressure range,...

Cited by 3 publications

References 44 publications

Phase-Transition Mechanism and the Atomic Interface Structure of Brookite to Rutile: Resolving from Machine-Learning Global Pathway Sampling

Phase-Transition Mechanism and the Atomic Interface Structure of Brookite to Rutile: Resolving from Machine-Learning Global Pathway Sampling

Theoretical methods for structural phase transitions in elemental solids at extreme conditions: statics and dynamics

Glassy heat capacity from overdamped phasons and hypothetical phason-induced superconductivity in incommensurate structures

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