Thermal conduction at the nanoscale in some metals by MD

Heino, P.; Ristolainen, Eero

doi:10.1016/s0026-2692(03)00149-6

Cited by 46 publications

(26 citation statements)

References 11 publications

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“…However, it is reassuring that the atomic and Hardy values of thermal conductivity are very similar, and that the heat flux is equally similar between the different expressions and the expectation value. In addition, our values come very close to a calculation of 9.6 W/(m·K) done by Heino and Ristolainen [105] using an alternative EAM-type potential. Of course, since classical potentials have been used that ignore electronic degrees of freedom, only phonon modes of heat transfer are included.…”

Section: Chapter 6 Evaluation Of Temperature and Heat In Atomistic Ssupporting

confidence: 88%

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A robust, coupled approach for atomistic-continuum simulation.

Aubry¹,

Webb²,

Wagner³

et al. 2004

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This report is a collection of documents written by the group members of the Engineering Sciences Research Foundation (ESRF), Laboratory Directed Research and Development (LDRD) project titled "A Robust, Coupled Approach to Atomistic-Continuum Simulation". Presented in this document is the development of a formulation for performing quasistatic, coupled, atomistic-continuum simulation that includes cross terms in the equilibrium equations that arise due to kinematic coupling and corrections used for the calculation of system potential energy to account for continuum elements that overlap regions containing atomic bonds, evaluations of thermo-mechanical continuum quantities calculated within atomistic simulations including measures of stress, temperature and heat flux, calculation used to determine the appropriate spatial and time averaging necessary to enable these atomisticallydefined expressions to have the same physical meaning as their continuum counterparts, and a formulation to quantify a continuum "temperature field", the first step towards constructing a coupled atomistic-continuum approach capable of finite temperature and dynamic analyses.

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Section: Chapter 6 Evaluation Of Temperature and Heat In Atomistic Ssupporting

confidence: 88%

“…At equilibrium, f (a) (i) = 0. It is interesting to note that this result can also be obtained naively by omitting cross terms between free nodes and ghost atoms, 105) and by using the uncorrected Cauchy-Born rule (ρ (i) = 1) within the overlap elements,…”

Section: One-dimensional Examplesmentioning

confidence: 75%

A robust, coupled approach for atomistic-continuum simulation.

Aubry¹,

Webb²,

Wagner³

et al. 2004

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“…Heino and Ristolainen 23 computed phonon mean free path, l, and v for nickel using MD, although they used a different version of the EAM potential to model the force field. Making use of τ th = l v and using the data given by Heino and Ristolainen, 23 the value of τ th comes out to be 0.96 ps. The ratio τ ph−ph τ th = 1.8, it then follows that the relation given by Mason and Bateman 17 holds more applicable for our case.…”

Section: Fig 1 a Schematic Of The Simulation Set-upmentioning

confidence: 99%

Akhiezer damping in nanostructures

Kunal

Aluru

2011

Phys. Rev. B

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Dissipation in a nano-mechanical resonator under the application of a nearly uniform strain field is investigated using Molecular Dynamics (MD) simulations. Under the application of a uniform strain field and in the frequency range studied, we expect Akhiezer damping to be the dominant loss mechanism. The scaling of energy dissipation rate with frequency for the bulk case and a finite sized nanostructure are studied and the results are explained by Akhiezer damping. The size effect on the dissipation rate is also investigated. The results show a significant role of the surface on the dissipation rate. An increase in the Q factor with a decrease in thickness of the structure is observed for a certain range. Below some critical thickness, the trend reverses indicating multiple roles of the surface contributing to the dissipation process.

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“…However, it has been shown that thermal conductivity is strongly size dependent in the direction of the heat flow, while the lateral free surface effect is negligible for large enough cross sections. 23,24,34 To characterize and validate the material properties required for the theoretical model (Eq. (4)), we first perform systematic simulations on defect-free crystals at different temperatures.…”

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confidence: 99%

Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

Aghababaei

Anciaux

Molinari

2014

Applied Physics Letters

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The low thermal conductivity of nano-crystalline materials is commonly explained via diffusive scattering of phonons by internal boundaries. In this study, we have quantitatively studied phonon-crystalline boundaries scattering and its effect on the overall lattice thermal conductivity of crystalline bodies. Various types of crystalline boundaries such as stacking faults, twins, and grain boundaries have been considered in FCC crystalline structures. Accordingly, the specularity coefficient has been determined for different boundaries as the probability of the specular scattering across boundaries. Our results show that in the presence of internal boundaries, the lattice thermal conductivity can be characterized by two parameters: (1) boundary spacing and (2) boundary excess free volume. We show that the inverse of the lattice thermal conductivity depends linearly on a non-dimensional quantity which is the ratio of boundary excess free volume over boundary spacing. This shows that phonon scattering across crystalline boundaries is mainly a geometrically favorable process rather than an energetic one. Using the kinetic theory of phonon transport, we present a simple analytical model which can be used to evaluate the lattice thermal conductivity of nano-crystalline materials where the ratio can be considered as an average density of excess free volume. While this study is focused on FCC crystalline materials, where inter-atomic potentials and corresponding defect structures have been well studied in the past, the results would be quantitatively applicable for semiconductors in which heat transport is mainly due to phonon transport.

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Thermal conduction at the nanoscale in some metals by MD

Cited by 46 publications

References 11 publications

A robust, coupled approach for atomistic-continuum simulation.

A robust, coupled approach for atomistic-continuum simulation.

Akhiezer damping in nanostructures

Impact of internal crystalline boundaries on lattice thermal conductivity: Importance of boundary structure and spacing

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