### Impacts of Atomistic Coating on Thermal Conductivity of

Apr 30 2012 · By using nonequilibrium molecular dynamics simulations we demonstrated that thermal conductivity of germanium nanowires can be reduced more than 25 at room temperature by atomistic coating. There is a critical coating thickness beyond which thermal conductivity of the coated nanowire is larger than that of the host nanowire. The diameter-dependent critical coating thickness and

Read More### ATOMISTIC MODELING AND SIMULATION OF LONG-TERM

to 75 . More recently atomistic simulations carried out by 13 have conﬁrmed that the existence of a disordered surface as thin as two atomic layers is suﬃcient to reduce κ by an order of magnitude with respect to that of crystalline wires with the same radius. The ﬁrst measurement of the thermal conductivity of SiNWs was reported by

Read More### An Atomistic-Scale Study for Thermal Conductivity and

Feb 01 2016 · The thermal conductivity is investigated by the MD simulation and Clarke s model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr 2 O 7 (DYZ) at the atomistic level.

Read More### JOURNAL OF MATERIALS SCIENCE40 Computational analysis

sible for the ﬁnite values of thermal conductivity) is generally very complicated e.g. 13 . In a recent study Che et al. 2 carried out molecular dynamics simula-tions and used the linear-response theory based Green-Kubo equation and the energy-ﬂux auto-correlation functions to determine the thermal conductivity of dia-mond.

Read More### An Atomistic-to-Continuum Coupling Method for Heat

An Atomistic-to-Continuum Coupling Method for Heat Transfer in Solids G.J. Wagner a ∗ large enough for the study of some nano-scale phenom- sions or grain boundaries can have a large eﬀect on the thermal conductivity of the material 14 . The ability to

Read More### Atomistic-Scale Simulations of the Initial Chemical Events

To study the initial chemical events related to the detonation of triacetonetriperoxide (TATP) we have performed a series of molecular dynamics (MD) simulations. In these simulations we used the ReaxFF reactive force field which we have extended to reproduce the quantum mechanics (QM)-derived relative energies of the reactants products intermediates and transition states related to the

Read More### PAPER Atomistic simulations of thermal conductivity in

tronic plus lattice) thermal conductivity of 1.44W m −1 K was reported 47 . This value is sizably lower than the total thermal conductivity of 3.08 ± 0.53W m −1 K measured for bulk crystalline GeTe 48 . To shed light on the origin of the reduction in the thermal conductivity in NW we here study ultrathin NWs (7.3 nm in diameter) of α-GeTe.

Read More### An Atomistic-Scale Study for Thermal Conductivity and

An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation An Atomistic-Scale Study for Thermal Conductivity and Thermochemical Compatibility in (DyY)Zr2O7 Combining an Experimental Approach with Theoretical Calculation

Read More### A direct method to calculate thermal conductivity and its

been used to study atomic structures lattice constants elastic constants and thermal expansions of HMX 17–19 22 . The results are in agreement with experiments so it is reasonable to use them for thermal conductivity calculations now. 3. Methodology In this section we are going to introduce the method used in this work. It is a direct

Read More### Atomistic modeling of BN nanofillers for mechanical and

Continuous improvements in computational power have made it possible to study the structural properties of these nanofillers at the atomistic scale. Due to their exceptional mechanical properties thermal conductivity and a wide band gap (5-6 eV) boron nitride nanotubes and nanosheets have promising applications in the field of engineering and

Read More### Atomic-scale computations of the lattice contribution to

Theoretical calculations of thermal conductivity of ma-terials can be classiﬁed as two main approaches (a) ﬁrst principles based atomistic simulations (e.g. 7–9 ). This ap-proach is particularly useful for nano-scale devices where the experimental determination of the thermal conductiv-ity is quite challenging and (b) continuum

Read More### Experimental observation of high thermal conductivity in

thermal conductivity. We synthesized BAs single crystals without detectable defects and measured a room-temperature thermal conductivity of 1300 watts per meter-kelvin. Our spectroscopy study in conjunction with atomistic theory reveals that the distinctive band structure of BAs allows for very long phonon mean free paths and strong high-order

Read More### An atomistic study of thermal conductance across a metal

An atomistic study of thermal conductance across a metal-graphene nanoribbon interface Zhen Huang a) Timothy Fisher b) and Jayathi Murthyc) School of Mechanical Engineering and Birck Nanotechnology Center Purdue University 1205 W. State St.

Read More### Computational Study of Nanomaterials From Large-Scale

Nanomaterials (or nanostructured materials nanocomposites) are materials with characteristic size of structural elements on the order of less than several hundreds of nanometers at least in one dimension. Examples of nanomaterials include nanocrystalline materials nanofiber nanotube and nanoparticle-reinforced nanocomposites and multilayered systems with submicron thickness of the layers.

Read More### Use of Atomistic Phonon Dispersion and Boltzmann

Use of Atomistic Phonon Dispersion and Boltzmann Transport Formalism to Study the Thermal Conductivity of Narrow Si Nanowires HOSSEIN KARAMITAHERI 1 2 4 NEOPHYTOS NEOPHYTOU 1 3 5 and HANS KOSINA1 6 1.—Institute for Microelectronics TU Wien Gußhausstraße 27-29/E360 1040 Vienna Austria.

Read More### Calculating thermal conductivity in a transient conduction

boundaries and lattice disorder to aﬀect thermal conductivity by improved scattering of vibrational modes with long mean free path. 1Introduction While a basic understanding of heat transport at the macroscopic scale has already been achieved 1 2 many important issues concerning its atomic-scale details are still a matter of intense research.

Read More### (PDF) Atomistic calculation of the thermal conductance of

Atomistic calculation of the thermal conductance of large scale bulk-nanowire junctions Ivan Duchemin and Davide Donadio Max Planck Institute for Polymer Research Ackermannweg 10 55128 Mainz Germany∗ We have developed an efficient scalable kernel method for thermal transport in open systems with which we have computed the thermal conductance of a junction between bulk silicon

Read More### Atomistic Characterization of Thermal Conductivity

Atomistic Characterization of Thermal Conductivity Modulation by Nanostructuring. Outline. The most popular method to obtain the high ZT coefficient which depends on the power factor positively and thermal conductivity negatively is to decrease the thermal conductivity tremendously while keep the power factor as a constant.

Read More### An Atomistic-Scale Study for Thermal Conductivity and

Feb 18 2016 · The thermal conductivity is investigated by the MD simulation and Clarke s model. This can improve the understanding of the microstructure and thermodynamic properties of (DyY)Zr 2

Read More### Nanoscale thermal properties of carbon nanotubes/epoxy

Jan 01 2021 · The present study for the first time investigates by atomistic simulations the thermal conduction properties of composites based on DGEBA-DETA (diglycidyl ether of bisphenol A-diethylenetriamine) epoxy reinforced by carbon nanotubes.

Read More### Impacts of Atomistic Coating on Thermal Conductivity of

Apr 30 2012 · By using nonequilibrium molecular dynamics simulations we demonstrated that thermal conductivity of germanium nanowires can be reduced more than 25 at room temperature by atomistic coating. There is a critical coating thickness beyond which thermal conductivity of the coated nanowire is larger than that of the host nanowire. The diameter-dependent critical coating thickness and

Read More### Atomistic and experimental study on thermal conductivity

Atomistic and experimental study on thermal conductivity of bulk and porous cerium dioxide. fuels and an essential material for a wide variety of industrial applications both in its bulk and nanometer length scale. Despite this fact the underlying physics of thermal conductivity (kL) a crucial design parameter in industrial applications

Read More### Atomic‐Scale Visualization and Quantification of

Here a proof‐of‐principle study of atomic‐scale visualization and quantification of configurational entropy in relation to thermal conductivity in single crystalline trigonal GeSb 2 Te 4 (aka t ‐GeSb 2 Te 4) with native atomic site disorder is reported.

Read More### PAPER Atomistic simulations of thermal conductivity in

tronic plus lattice) thermal conductivity of 1.44W m −1 K was reported 47 . This value is sizably lower than the total thermal conductivity of 3.08 ± 0.53W m −1 K measured for bulk crystalline GeTe 48 . To shed light on the origin of the reduction in the thermal conductivity in NW we here study ultrathin NWs (7.3 nm in diameter) of α-GeTe.

Read More### Hu Research LabUniversity of California Los Angeles

This study provides fundamental insight into the atomistic design of thermal conductivity and opens up opportunities in new materials searching towards complicated compound structures. Examining the role of atomic scale heterogeneity on the thermal conductivity of transparent thermally insulating mesoporous silica−titania thin films

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