Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics

Zhang, Miao; Liao, Ningbo; Wang, Xue; Yang, Ping

doi:10.1007/s00894-017-3354-4

Cited by 4 publications

(2 citation statements)

References 27 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…According to previous theoretical calculation studies [16,36,49], boron incorporation has a significant influence on the crosslinking and pyrolysis processes of Si-N networks. Short-range atomic arrangements are characterized by total and partial pair distribution (0.144-0.156 nm) [50,51].…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 95%

Boron-modified perhydropolysilazane towards facile synthesis of amorphous SiBN ceramic with excellent thermal stability

Zhan

Li²,

Jiang³

et al. 2022

J Adv Ceram

View full text Add to dashboard Cite

SiBN ceramics are widely considered to be the most promising material for microwave-transparent applications in harsh environments owing to its excellent thermal stability and low dielectric constant. This work focuses on the synthesis and ceramization of single-source precursors for the preparation of SiBN ceramics as well as the investigation of the corresponding microstructural evolution at high temperatures including molecular dynamic simulations. Carbon- and chlorine-free perhydropolysilazanes were reacted with borane dimethyl sulfide complex at different molar ratios to synthesize single-source precursors, which were subsequently pyrolyzed and annealed under N2 atmosphere (without ammonolysis) to prepare SiBN ceramics at 1100, 1200, and 1300 °C with high ceramic yield in contrast to previously widely-used ammonolysis synthesis process. The obtained amorphous SiBN ceramics were shown to have remarkably improved thermal stability and oxidation resistance compared to amorphous silicon nitride. Particularly, the experimental results have been combined with molecular dynamics simulation to further study the amorphous structure of SiBN and the atomic-scale diffusion behavior of Si, B, and N at 1300 °C. Incorporation of boron into the Si—N network is found to suppress the crystallization of the formed amorphous silicon nitride and hence improves its thermal stability in N2 atmosphere.

show abstract

Section: Molecular Dynamics Simulationsmentioning

confidence: 95%

Boron-modified perhydropolysilazane towards facile synthesis of amorphous SiBN ceramic with excellent thermal stability

Zhan

Li²,

Jiang³

et al. 2022

J Adv Ceram

View full text Add to dashboard Cite

show abstract

“…As a result, computational approaches like MD simulations have become indispensable tools for studying and elucidating the fundamental aspects of these materials [ 16 ]. MD simulations [ 17 , 18 , 19 , 20 ] allow researchers to investigate the behavior of ceramic fibers at the atomic scale by tracking the trajectories of individual atoms over time.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations

Hong,

Zhu,

et al. 2023

Materials

View full text Add to dashboard Cite

Molecular simulations are currently receiving significant attention for their ability to offer a microscopic perspective that explains macroscopic phenomena. An essential aspect is the accurate characterization of molecular structural parameters and the development of realistic numerical models. This study investigates the surface morphology and elemental distribution of silicon nitride fibers through TEM and EDS, and SEM and EDS analyses. Utilizing a customized molecular dynamics approach, molecular models of amorphous and multi-interface silicon nitride fibers with complex structures were constructed. Tensile simulations were conducted to explore correlations between performance and molecular structural composition. The results demonstrate successful construction of molecular models with amorphous, amorphous–crystalline interface, and mixed crystalline structures. Mechanical property characterization reveal the following findings: (1) The nonuniform and irregular amorphous structure causes stress concentration and crack formation under applied stress. Increased density enhances material strength but leads to higher crack sensitivity. (2) Incorporating a crystalline reinforcement phase without interfacial crosslinking increases free volume and relative tensile strength, improving toughness and reducing crack susceptibility. (3) Crosslinked interfaces effectively enhance load transfer in transitional regions, strengthening the material’s tensile strength, while increased density simultaneously reduces crack propagation.

show abstract

Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach

Szczypka

Koleżyński

2020

Journal of Molecular Structure

View full text Add to dashboard Cite

Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics

Cited by 4 publications

References 27 publications

Boron-modified perhydropolysilazane towards facile synthesis of amorphous SiBN ceramic with excellent thermal stability

Boron-modified perhydropolysilazane towards facile synthesis of amorphous SiBN ceramic with excellent thermal stability

Atomistic Construction of Silicon Nitride Ceramic Fiber Molecular Model and Investigation of Its Mechanical Properties Based on Molecular Dynamics Simulations

Molecular mechanics modelling of amorphous silicon oxycarbide clusters by bottom-up approach

Contact Info

Product

Resources

About