Spectral mapping of thermal transport across SiC-water interfaces

C. Ulises Gonzalez-Valle, Bladimir Ramos Alvarado

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

In this investigation, the thermal transport across 3C-type silicon carbide (SiC) and water interfaces was analyzed by means of nonequilibrium molecular dynamics (NEMD) simulations. To understand the details of the mechanisms involved in the transport of energy across hard-soft interfaces, spectral mapping methods were implemented. It was observed that the phonon density of states (DOS) at the interface is affected by the atomic surface termination, crystallographic plane, and the wetting conditions for both phases, indicating that different vibrational modes contribute to the interfacial heat transfer process based on the interface configuration. Low-frequency modes were found to contribute the most for the C- and Si-terminated SiC(1 0 0) planes and the C-terminated SiC(1 1 1) plane, while a noticeable contribution from high-frequency modes was observed for the Si-terminated SiC(1 1 1) plane. Out-of-plane modes significantly contributed to the heat transfer in all the analyzed surfaces, while the heat flux composition by in-plane modes was notably smaller, particularly for the SiC(1 1 1) plane. The in-plane modes lower contribution to the interfacial heat flux was related to the interfacial bonding strength and liquid structuring formed at the interface. An agreement was found between the thermal boundary conductance dependence on the DOS overlap and the interfacial liquid structure, while the interfacial bonding strength did not conclusively inform on the thermal transport behavior across these interfaces.

Original languageEnglish (US)
Pages (from-to)645-653
Number of pages9
JournalInternational Journal of Heat and Mass Transfer
Volume131
DOIs
StatePublished - Mar 1 2019

Fingerprint

Silicon carbide
silicon carbides
Water
water
Heat flux
heat flux
Heat transfer
heat transfer
Liquids
Interfaces (computer)
Wetting
Molecular dynamics
liquids
wetting
Hot Temperature
silicon carbide
vibration mode
molecular dynamics
low frequencies
Computer simulation

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Mechanical Engineering
  • Fluid Flow and Transfer Processes

Cite this

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title = "Spectral mapping of thermal transport across SiC-water interfaces",
abstract = "In this investigation, the thermal transport across 3C-type silicon carbide (SiC) and water interfaces was analyzed by means of nonequilibrium molecular dynamics (NEMD) simulations. To understand the details of the mechanisms involved in the transport of energy across hard-soft interfaces, spectral mapping methods were implemented. It was observed that the phonon density of states (DOS) at the interface is affected by the atomic surface termination, crystallographic plane, and the wetting conditions for both phases, indicating that different vibrational modes contribute to the interfacial heat transfer process based on the interface configuration. Low-frequency modes were found to contribute the most for the C- and Si-terminated SiC(1 0 0) planes and the C-terminated SiC(1 1 1) plane, while a noticeable contribution from high-frequency modes was observed for the Si-terminated SiC(1 1 1) plane. Out-of-plane modes significantly contributed to the heat transfer in all the analyzed surfaces, while the heat flux composition by in-plane modes was notably smaller, particularly for the SiC(1 1 1) plane. The in-plane modes lower contribution to the interfacial heat flux was related to the interfacial bonding strength and liquid structuring formed at the interface. An agreement was found between the thermal boundary conductance dependence on the DOS overlap and the interfacial liquid structure, while the interfacial bonding strength did not conclusively inform on the thermal transport behavior across these interfaces.",
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Spectral mapping of thermal transport across SiC-water interfaces. / Gonzalez-Valle, C. Ulises; Ramos Alvarado, Bladimir.

In: International Journal of Heat and Mass Transfer, Vol. 131, 01.03.2019, p. 645-653.

Research output: Contribution to journalArticle

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AB - In this investigation, the thermal transport across 3C-type silicon carbide (SiC) and water interfaces was analyzed by means of nonequilibrium molecular dynamics (NEMD) simulations. To understand the details of the mechanisms involved in the transport of energy across hard-soft interfaces, spectral mapping methods were implemented. It was observed that the phonon density of states (DOS) at the interface is affected by the atomic surface termination, crystallographic plane, and the wetting conditions for both phases, indicating that different vibrational modes contribute to the interfacial heat transfer process based on the interface configuration. Low-frequency modes were found to contribute the most for the C- and Si-terminated SiC(1 0 0) planes and the C-terminated SiC(1 1 1) plane, while a noticeable contribution from high-frequency modes was observed for the Si-terminated SiC(1 1 1) plane. Out-of-plane modes significantly contributed to the heat transfer in all the analyzed surfaces, while the heat flux composition by in-plane modes was notably smaller, particularly for the SiC(1 1 1) plane. The in-plane modes lower contribution to the interfacial heat flux was related to the interfacial bonding strength and liquid structuring formed at the interface. An agreement was found between the thermal boundary conductance dependence on the DOS overlap and the interfacial liquid structure, while the interfacial bonding strength did not conclusively inform on the thermal transport behavior across these interfaces.

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