Fracture mechanism and temperature/size-dependent thermal conductivity in gallium selenide monolayer

Tran, Thi-Bao-Tien; Fang, Te-Hua; Doan, Dinh-Quan

doi:10.1016/j.vacuum.2022.111037

Cited by 9 publications

(6 citation statements)

References 54 publications

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“…Taking the 3.3% CNT-GP as an example, when the system length increases from 34 to 135 Å, the obtained thermal conductivities are 2.82, 3.73, 4.63, and 5.38 W/(m k), respectively. In addition, the significant size effect of materials at the micro-nano scale is also related to the phonon scattering effect at the heat source and heat sink. , Increasing the system length can reduce the scattering effect, thereby promoting the increase of the final thermal conductivity. In order to reduce the size effect and to predict the thermal conductivity of the CNT-GP system at infinite size, a linear fit can be performed as a function of the inverse of the thermal conductivity ( 1 /κ) and the inverse of the finite length ( 1 / L ), where κ ∞ represents the thermal conductivity at infinite length and λ represents the effective phonon mean free path (MFP).…”

Section: Results and Discussionmentioning

confidence: 99%

“…In addition, the significant size effect of materials at the micro-nano scale is also related to the phonon scattering effect at the heat source and heat sink. , Increasing the system length can reduce the scattering effect, thereby promoting the increase of the final thermal conductivity. In order to reduce the size effect and to predict the thermal conductivity of the CNT-GP system at infinite size, a linear fit can be performed as a function of the inverse of the thermal conductivity ( 1 /κ) and the inverse of the finite length ( 1 / L ), where κ ∞ represents the thermal conductivity at infinite length and λ represents the effective phonon mean free path (MFP). Figure b shows the intrinsic thermal conductivity for the 3.3% CNT-GP systems, which is about 9.56 W/(m k).…”

Section: Results and Discussionmentioning

confidence: 99%

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Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites

Liu

Qin²,

Zhao

et al. 2023

J. Phys. Chem. B

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Geopolymer has been considered as a green and low-carbon material with great potential application due to its simple synthesis process, environmental protection, excellent mechanical properties, good chemical resistance, and durability. In this work, the molecular dynamics simulation is employed to investigate the effect of the size, content, and distribution of carbon nanotubes on the thermal conductivity of geopolymer nanocomposites, and the microscopic mechanism is analyzed by the phonon density of states, phonon participation ratio, spectral thermal conductivity, etc. The results show that there is a significant size effect in the geopolymer nanocomposites system due to the carbon nanotubes. In addition, when the content of carbon nanotubes is 16.5%, the thermal conductivity in carbon nanotubes vertical axial direction (4.85 W/(m k)) increases by 125.6% compared with the system without carbon nanotubes (2.15 W/(m k)). However, the thermal conductivity in carbon nanotubes vertical axial direction (1.25 W/(m k)) decreases by 41.9%, which is mainly due to the interfacial thermal resistance and phonon scattering at the interfaces. The above results provide theoretical guidance for the tunable thermal conductivity in carbon nanotube-geopolymer nanocomposites.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites

Liu

Qin²,

Zhao

et al. 2023

J. Phys. Chem. B

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“…m j and v j are the mass and velocity of atom j; k B is Boltzmann's constant. The tension tests are performed using the LAMMPS code [66][67][68], combined with the visual analysis from OVITO software [69] to investigate the mechanical response of the single-layer germanene.…”

Section: Methodologiesmentioning

confidence: 99%

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Tseng,

Bui,

et al. 2024

Phys. Scr.

Self Cite

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This study uses molecular dynamics (MD) simulation to investigate the defect rate, defect morphology, and different temperature effects on the mechanical properties, deformation behavior, and thermal conductivities of a single layer of germanene nanosheets via a tensile process.Samples are squeezed in the middle, leading to filling in minor defects. Young's modulus and yield strength decrease with increasing temperature and defect rates. Young's modulus in the armchair direction is larger than that in the zigzag direction, with the samples with a random porosity of 0 %and 2 % and smaller than the model with a random porosity of 4 % to 10 %. Young's modulus in the armchair direction is larger than in the zigzag order with all the different pore shapes. The yield strength in the armchair direction is smaller than that in the zigzag at all temperatures, all different pore shapes, and all defect rates except for the sample with a random porosity of 2%. The thermal conductivity depends on the sample direction, the defect morphologies due to the shrinkage of membranes are complicated, and all are smaller than the thermal conductivity of a perfect sample. The thermal conductivity of the perfect sample is highest at 300 K.

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“…The NEMD simulation model is divided into 40 slabs perpendicular to the x-axis. To keep the atom temperature at hot slabs as T h = T(1 + Δ) K and cold slabs as T c = T(1 − Δ) K, we applied a Langevin thermostat, in which Δ = 0.05, and the averaged temperature T = 300 K. Separately temperature of each slab is calculated as a following formula [21],…”

Section: Thermal Transport Calculationsmentioning

confidence: 99%

“…Heat fl ux is established based on the heat exchange mechanism of the hotter and the colder atoms between the heat sink and heat source, respectively. As the BC 6 N sheet's temperature profi le gets a steady status, the heat fl ux can be estimated in the x-axis through the energy line's slope [21]:…”

Section: Thermal Conductivity Studymentioning

confidence: 99%

Mechanical and thermal transport in nanoporous graphene-like BC6N

Trần Thị Bảo,

Huu Nghia Nguyen,

Van Thai Nguyen

2024

JFST

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This work analyzes the thermal transport (TT) and mechanical properties (MP) of nanoporous graphene-like BC6N monolayer utilizing non-equilibrium molecular dynamics (NEMD) and molecular dynamic (MD) simulations. Herein, the heat transfer and mechanical of nanoporous graphene-like BC6N membrane with various circle-pore size defects are systematically reviewed and numerically examined. The results show that the BC6N sheet has a balance on mechanical properties in two directions under biaxial tension as changing pore size from D = 2.0 to D = 7.0 nm. Young's modulus and ultimate strength of BC6N monolayer with a circle pore decrease when the pore size increases. The trending laws are also shown to predict the mechanical parameters of the porous BC6N sheet. Besides, the thermal conductivity (TC) of the monolayer BC6N with a smaller pore size is much higher than that of the sample with a bigger pore size due to higher energy loss. Changing pore size can adjust the TC and 2D temperature distribution around the circle-pore. Furthermore, the pristine BC6N TC is more heightened than the defective ones. The study results confirm that 2D-BC6N has outstanding optical, electronic, thermal transport, and mechanical characteristics. It is particularly inspiring for further experimental and theoretical works that advance different technological applications, such as gas sensors, nanoelectronics, and optoelectronic devices. It helps for real-time monitoring, which is critical to improving safety and efficiency in marine and air transportation infrastructure. Keywords: 2D-BC6N, mechanical, thermal transport, energy.

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Fracture mechanism and temperature/size-dependent thermal conductivity in gallium selenide monolayer

Cited by 9 publications

References 54 publications

Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites

Microscopic Mechanism of Tunable Thermal Conductivity in Carbon Nanotube-Geopolymer Nanocomposites

Mechanical characteristics and thermal conductivity of defect single-layer buckled honeycomb germanene

Mechanical and thermal transport in nanoporous graphene-like BC6N

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