Pathway into the silicon nucleation on silicene substrate at nanoscale

Liu, Sida; Li, Hui; He, Yezeng; Li, Xiongying; Li, Yunfang; Wang, Xin

doi:10.1016/j.matdes.2015.07.002

Cited by 12 publications

(4 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the COMPASS force field, a semi-ionic model was used. Some involved parameters and physical properties of the COMPASS force field for the simulation of CuO, TiO 2 28 , and SiO 2 − have been fully described in these references and well parametrized in Materials Studio. To the best of our knowledge, there is no such parameter description of ZrO 2 for the COMPASS force field from Materials Studio online help or any open reference.…”

Section: Computational Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation of the Microscopic Sintering Process of CuO Nanograins Inside an Oxygen Carrier Particle

2018

View full text Add to dashboard Cite

CuO-based materials as oxygen carrier (OC) always exhibit a weak sintering resistance at high temperature, which leads to a significant decrease of reactivity in chemical looping processes. Inert component is usually added to enhance the thermal stability and increase the specific surface area of OC particles. Detailed knowledge on the sintering mechanism of CuO nanograins within the bulk of OC particles and the interactions between active component and inert support materials is thus of considerable importance. In this study, molecular dynamics (MD) method was conducted to explore the fundamental understanding of CuO sintering mechanism and the effects of different support materials (TiO 2 , ZrO 2 , and SiO 2 ) on the sintering resistance of supported CuO nanograins. The sintering simulations of pure CuO nanograins show that CuO particle with smaller diameter or at higher temperature tends to be more amorphous. With respect to the sintering of two unsupported nanograins, it can be concluded that the neck growth during sintering is the joint effect of surface diffusion and grain boundary diffusion. Among these three composite OCs (CuO supported by TiO 2 , ZrO 2 , or SiO 2 ), CuO/ZrO 2 shows a better sintering resistance. The enlarged discrepancy on the surface area loss between different supported CuO nanograins with the rising of temperature emphasizes the importance of rational selection of support materials at high temperature.

show abstract

Section: Computational Detailsmentioning

confidence: 99%

Molecular Dynamics Simulation of the Microscopic Sintering Process of CuO Nanograins Inside an Oxygen Carrier Particle

2018

View full text Add to dashboard Cite

show abstract

“…In order to investigate vacancy-induced damage, the radial distribution function (RDF) of the silicon target was calculated during collision cascades as the first step. RDF is an analytical method commonly used to study changes in an entire structure [21,22], and has the following form:…”

Section: Silicon Target Surface Damage During Energetic Cluster Ion Imentioning

confidence: 99%

Molecular Dynamics Simulations of Vacancy Generation and Migration near a Monocrystalline Silicon Surface during Energetic Cluster Ion Implantation

et al. 2020

View full text Add to dashboard Cite

The process of ion implantation often involves vacancy generation and migration. The vacancy generation and migration near a monocrystalline silicon surface during three kinds of energetic Si35 cluster ion implantations were investigated by molecular dynamics simulations in the present work. The patterns of vacancy generation and migration, as well as the implantation-induced amorphous structure, were analyzed according to radial distribution function, Wigner–Seitz cell, and identify diamond structure analytical methods. A lot of vacancies rapidly generate and migrate in primary directions and form an amorphous structure in the first two picoseconds. The cluster with higher incident kinetic energy can induce the generation and migration of more vacancies and a deeper amorphous structure. Moreover, boundaries have a loading–unloading effect, where interstitial atoms load into the boundary, which then acts as a source, emitting interstitial atoms to the target and inducing the generation of vacancies again. These results provide more insight into doping silicon via ion implantation.

show abstract

“…The liquid melt still has an analogous layer-by-layer growth pattern, similar to nucleation on a single substrate. 50,52 Nevertheless, with an increasing gap between the substrates, the intact level of formed layers is destroyed by the decrease of interactions with the substrate. When the separation reaches 21.535 Å, the melt in the gap is formed into a trilaminar "pyramid structure" and a quintuplicate nanostructure is also found in the 31.207 Å confined space as shown in Fig.…”

Section: (B) and (C)mentioning

confidence: 99%

Molecular dynamics study on the nucleation of Al–Si melts on sheet substrates at the nanoscale

Liu

Zhou

et al. 2016

Nanoscale

Self Cite

View full text Add to dashboard Cite

Molecular dynamics (MD) simulations are performed to study the freezing process of Al-Si melts on heterogeneous Si substrates in detail. We highlight the inherent nanostructure of both the Si primary phase and the Al-Si binary phase. It is found for the first time that the primary Si phase displays a "pyramidal configuration" when the Al-Si melt congeals. Experimental measurements could also verify our simulation results. It can be found that the binary Al-Si phase turns into a "Si-Al-Si sandwich construction" during solidification, regardless of freezing on a single substrate or in the restricted space between substrates. This peculiar phenomenon results from the combined effects of the van der Waals potential well and the interatomic interaction between Al and Si. Furthermore, it is also able to control the thickness of the Si atomic shell of the "sandwich construction", resulting in the silicene-like unilaminar Si nanostructure. Our findings provide novel strategies to fabricate desired shaped nanostructures by means of nanocasting in Al-Si melts at the nanoscale.

show abstract

Pathway into the silicon nucleation on silicene substrate at nanoscale

Cited by 12 publications

References 44 publications

Molecular Dynamics Simulation of the Microscopic Sintering Process of CuO Nanograins Inside an Oxygen Carrier Particle

Molecular Dynamics Simulation of the Microscopic Sintering Process of CuO Nanograins Inside an Oxygen Carrier Particle

Molecular Dynamics Simulations of Vacancy Generation and Migration near a Monocrystalline Silicon Surface during Energetic Cluster Ion Implantation

Molecular dynamics study on the nucleation of Al–Si melts on sheet substrates at the nanoscale

Contact Info

Product

Resources

About