Mechanical and thermal properties of grain boundary in a planar heterostructure of graphene and hexagonal boron nitride

Nanoscale ◽  
2018 ◽  
Vol 10 (7) ◽  
pp. 3497-3508 ◽  
Author(s):  
Yinfeng Li ◽  
Anran Wei ◽  
Han Ye ◽  
Haimin Yao
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Thermal Properties ◽  
Boron Nitride ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Mechanical And Thermal Properties ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Dynamics Method

In this study, the mechanical and thermal properties of grain boundaries (GBs) in planar heterostructures of graphene and hexagonal boron nitride (h-BN) were studied using the molecular dynamics method in combination with the density functional theory and classical disclination theory.

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

scholarly journals Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

2016 ◽  
Vol 18 (44) ◽  
pp. 30297-30304 ◽  
Author(s):  
Behnaz Bagheri ◽  
Björn Baumeier ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Phenylene Ethynylene ◽  
Many Body ◽  
Functional Theory ◽  
Polymeric Systems ◽  
The Density Functional Theory ◽  
Classical Studies

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

scholarly journals The Effect of Interaction between Nanofillers and Epoxy on Mechanical and Thermal Properties of Nanocomposites: Theoretical Prediction and Experimental Analysis

2019 ◽  
Vol 2019 ◽  
pp. 1-10 ◽  
Author(s):  
S. Khostavan ◽  
M. Fazli ◽  
M. Ghorbanzadeh Ahangari ◽  
Y. Rostamiyan
Keyword(s):  
Thermal Properties ◽  
Density Functional ◽  
Theoretical Study ◽  
Epoxy Polymer ◽  
Epoxy Composite ◽  
Neat Epoxy ◽  
Mechanical And Thermal Properties ◽  
Host Matrix ◽  
Functional Theory ◽  
The Density Functional Theory

Interfacial interaction between host matrix and nanofillers is a determinative parameter on the mechanical and thermal properties of nanocomposites. In this paper, we first investigated interaction between carbon nanotube (CNT) and montmorillonite clay (MMT) absorbing on epoxy surface in a theoretical study based on the density functional theory (DFT) calculations. Results showed the interaction energy of -1.93 and -0.11 eV for MMT/epoxy and CNT/epoxy, respectively. Therefore, the interaction between epoxy polymer and MMT is of the chemisorptions type, while epoxy physically interacts with CNT. In addition, thermal and mechanical analyses were conducted on nanocomposites. In DSC analysis the glass transition temperature which was 70°C in neat epoxy composite showed an improvement to about 90°C in MMT nanocomposites while it was about 70°C for CNT nanocomposites. Finally, mechanical properties were investigated and MMT nanocomposite showed a change in compressive strength which increased from 52.60 Mpa to 72.07 and 92.98 Mpa in CNT and MMT nanocomposites, respectively. Also tensile strength improved to the value of 1250.69 Mpa MMT nanocomposites while it was about 890 Mpa in both CNT nanocomposite and neat epoxy composite which corresponds to the calculation result prediction.

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