Atomic structures and stability of finite-size extended interstitial defects in silicon: Large-scale molecular simulations with a neural-network potential

Ohbitsu, Masato; Yokoi, Takeshi; Noda, Yusuke; Kamiyama, Eiji; Ushiro, Takuto; Nagakura, Hiroki; Sueoka, Koji; Matsunaga, Katsuyuki

doi:10.1016/j.scriptamat.2022.114650

Cited by 5 publications

(1 citation statement)

References 33 publications

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“…Examining the barriers for vacancy, divacancy dissociation, and divacancy reorientation, the relative errors in barrier height are as follows: for MTP, the errors are 11.5%, 10.5%, and 4.5% respectively, while for SW, they are 73.1%, 51.9%, and 12.7% respectively. These results demonstrate that the MTP model can better mimic the reference method when studying point defects within larger systems, as demonstrated in references 28,51,52 . The profile and barrier for both divacancy reorientation and divacancy diffusion remain consistent.…”

Section: Cohesive Energy Elastic Constant Point Defects and Extended ...supporting

confidence: 62%

A unified moment tensor potential for silicon, oxygen, and silica

Zongo,

Sun,

Ouellet-Plamondon

et al. 2023

Preprint

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Si and its oxides have been extensively explored in theoretical research due to their technological and industrial importance. Simultaneously describing interatomic interactions within both Si and SiO₂ without the use of ab inito methods is considered challenging, given the charge transfers involved. Herein, this challenge is overcome by developing a unified machine learning interatomic potentials describing the Si/ SiO₂ O system, based on the moment tensor potential (MTP) framework. This MTP is trained using a comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structure. Extensive testing of the MTP is performed, indicating it can describe static and dynamic features of very diverse Si, O, and SiO₂ atomic structures with a degree of fidelity approaching that of DFT.

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Section: Cohesive Energy Elastic Constant Point Defects and Extended ...supporting

confidence: 62%

A unified moment tensor potential for silicon, oxygen, and silica

Zongo,

Sun,

Ouellet-Plamondon

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

Comprehensive structural changes in nanoscale-deformed silicon modelled with an integrated atomic potential

et al. 2023

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A unified moment tensor potential for silicon, oxygen, and silica

Zongo,

Sun,

Ouellet-Plamondon

et al. 2024

npj Comput Mater

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Si and its oxides have been extensively explored in theoretical research due to their technological importance. Simultaneously describing interatomic interactions within both Si and SiO2 without the use of ab initio methods is considered challenging, given the charge transfers involved. Herein, this challenge is overcome by developing a unified machine learning interatomic potentials describing the Si/SiO2/O system, based on the moment tensor potential (MTP) framework. This MTP is trained using a comprehensive database generated using density functional theory simulations, encompassing diverse crystal structures, point defects, extended defects, and disordered structure. Extensive testing of the MTP is performed, indicating it can describe static and dynamic features of very diverse Si, O, and SiO2 atomic structures with a degree of fidelity approaching that of DFT.

show abstract

Atomic structures and stability of finite-size extended interstitial defects in silicon: Large-scale molecular simulations with a neural-network potential

Cited by 5 publications

References 33 publications

A unified moment tensor potential for silicon, oxygen, and silica

A unified moment tensor potential for silicon, oxygen, and silica

Comprehensive structural changes in nanoscale-deformed silicon modelled with an integrated atomic potential

A unified moment tensor potential for silicon, oxygen, and silica

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