Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets

Molaei, Fatemeh; Dehaghani, Maryam Zarghami; Salmankhani, Azam; Fooladpanjeh, Sasan; Sajadi, S. Mohammad; Safa, Mohammad Esmaeili; Abida, Otman; Habibzadeh, Sajjad; Mashhadzadeh, Amin Hamed; Saeb, Mohammad Reza

doi:10.1016/j.commatsci.2021.110770

Cited by 15 publications

(4 citation statements)

References 48 publications

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“…The effects of irradiation and grain boundary on the tensile strength of 3C-SiC were studied. Molaei et al [37] calculated the tensile strength and elastic modulus by analyzing the stress-strain behavior in the uniaxial tension, based on the virial stress criterion. The effects of the temperature and the crack on the mechanical properties of polycrystalline SiC nanosheets were studied.…”

Section: Simulation Studies Of Sic Mechanical Propertiesmentioning

confidence: 99%

“…There are four stages of amorphization, called slow increase, rapid increase, slow increase, and completely amorphous. Molaei et al [37] studied the fracture fingerprint of polycrystalline SiC nanosheets with single crystalline SiC nanosheets as reference. The study showed that the properties of SiC nanosheets with cracks could be degraded with the increase in temperature.…”

Section: Simulation Studies Of Silicon Carbide Performance 331 MD Sim...mentioning

confidence: 99%

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Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Yan

Liu

et al. 2023

Energies

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Silicon carbide (SiC) materials are widely applied in the field of nuclear materials and semiconductor materials due to their excellent radiation resistance, thermal conductivity, oxidation resistance, and mechanical strength. The molecular dynamics (MD) simulation is an important method to study the properties, preparation, and performance of SiC materials. It has significant advantages at the atomic scale. The common potential functions for MD simulations of silicon carbide materials were summarized firstly based on extensive literatures. The key parameters, complexity, and application scope were compared and analyzed. Then, the MD simulation of SiC properties, preparation, and performance was comprehensively overviewed. The current studies of MD simulation methods and applications of SiC materials were systematically summarized. It was found that the Tersoff potential was the most widely applied potential function for the MD simulation of SiC materials. The construction of more accurate potential functions for special application fields was an important development trend of potential functions. In the MD simulation of SiC properties, the thermal properties and mechanical properties, including thermal conductivity, hardness, elastic modulus, etc., were mainly studied. The correlation between MD simulations of microscopic processes and the properties of macroscopic materials, as well as the methods for obtaining different property parameters, were summarized. In the MD simulation of SiC preparation, ion implantation, polishing, sputtering, deposition, crystal growth, amorphization, etc., were mainly studied. The chemical vapor deposition (CVD) and sintering methods commonly applied in the preparation of SiC nuclear materials were reported rarely and needed to be further studied. In the MD simulation of SiC performance, most of the present studies were related to SiC applications in the nuclear energy research. The irradiation damage simulation in the field of nuclear materials was studied most widely. It can be found that SiC materials in the field of nuclear materials study were a very important topic. Finally, the future perspective of MD simulation studies of SiC materials were given, and development suggestions were summarized. This paper is helpful for understanding and mastering the general method of computation material science aimed at the multi-level analysis. It also has a good reference value in the field of SiC material study and MD method study.

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Section: Simulation Studies Of Sic Mechanical Propertiesmentioning

confidence: 99%

Section: Simulation Studies Of Silicon Carbide Performance 331 MD Sim...mentioning

confidence: 99%

Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Yan

Liu

et al. 2023

Energies

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“…In light of these examples, it can be concluded that choosing an appropriate functional group is key to understanding and keeping stable the encapsulation of drugs in CNTs. MD simulation appears to be successful in capturing mechanical and thermal properties of nanostructures,- [31][32][33][34][35][36][37][38] and more importantly the interaction of drugs with nanostructures. [39][40][41][42] CNT-based drug-delivery systems can be simulated in terms of variation in vdW and Elec energies.…”

Section: Introductionmentioning

confidence: 99%

Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation

Dehaghani¹,

Yousefi²,

Seidi³

et al. 2022

IJN

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Introduction: Carbon nanotubes (CNTs) have been widely employed as biomolecule carriers, but there is a need for further functionalization to broaden their therapeutic application in aqueous environments. A few reports have unraveled biomolecule-CNT interactions as a measure of response of the nanocarrier to drug-encapsulation dynamics. Methods: Herein, the dynamics of encapsulation of the antimicrobial peptide HA-FD-13 (accession code 2L24) into CNTs and hydroxylated CNTs (HCNTs) is discussed. Results: The van der Waals (vdW) interaction energy of CNT-peptide and HCNT-peptide complexes decreased, reaching −110.6 and −176.8 kcal.Mol −1 , respectively, once encapsulation of the peptide inside the CNTs had been completed within 15 ns. The free energy of the two systems decreased to −43.91 and −69.2 kcal.Mol −1 in the same order. Discussion: The peptide was encased in the HCNTs comparatively more rapidly, due to the presence of both electrostatic and vdW interactions between the peptide and HCNTs. However, the peptide remained encapsulated throughout the vdW interaction in both systems. The negative values of the free energy of the two systems showed that the encapsulation process had occurred spontaneously. Of note, the lower free energy in the HCNT system suggested more stable peptide encapsulation.

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“…As a new generation of semiconductor materials, 6H-SiC has the characteristics of high hardness, high-temperature resistance, and large band gap, 1–3 and it is widely used in aerospace, 4 medical devices, 5 integrated circuits, 6 and other high-tech fields. The application of 6H-SiC in precision instruments makes its processing requirements more stringent.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics analysis on the effect of grain size on the subsurface crack growth of friction nanocrystalline 6H-SiC

Zhang

et al. 2022

CrystEngComm

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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets

Cited by 15 publications

References 48 publications

Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Molecular Dynamics Simulation Studies of Properties, Preparation, and Performance of Silicon Carbide Materials: A Review

Dynamics of Antimicrobial Peptide Encapsulation in Carbon Nanotubes: The Role of Hydroxylation

Molecular dynamics analysis on the effect of grain size on the subsurface crack growth of friction nanocrystalline 6H-SiC

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