Thermal boundary characteristics of homo-/heterogeneous interfaces

Koen Heijmans, Amar Deep Pathak, Pablo Solano-López, Domenico Giordano, Silvia Nedea (Corresponding author), David Smeulders

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1.65 × 10-9 to 3.38 × 10-9 m2K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.

LanguageEnglish
Article number663
Number of pages19
JournalNanomaterials
Volume9
Issue number5
DOIs
StatePublished - 1 May 2019

Fingerprint

Temperature
Molecular dynamics
Heating
Hot Temperature
Experiments

Keywords

  • Interface
  • Kapitza resistance
  • ReaxFF
  • Thermal boundary resistance

Cite this

Heijmans, Koen ; Pathak, Amar Deep ; Solano-López, Pablo ; Giordano, Domenico ; Nedea, Silvia ; Smeulders, David. / Thermal boundary characteristics of homo-/heterogeneous interfaces. In: Nanomaterials. 2019 ; Vol. 9, No. 5.
@article{4a09a5894fee47f099edf0173a289b40,
title = "Thermal boundary characteristics of homo-/heterogeneous interfaces",
abstract = "The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1.65 × 10-9 to 3.38 × 10-9 m2K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.",
keywords = "Interface, Kapitza resistance, ReaxFF, Thermal boundary resistance",
author = "Koen Heijmans and Pathak, {Amar Deep} and Pablo Solano-L{\'o}pez and Domenico Giordano and Silvia Nedea and David Smeulders",
year = "2019",
month = "5",
day = "1",
doi = "10.3390/nano9050663",
language = "English",
volume = "9",
journal = "Nanomaterials",
issn = "2079-4991",
publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",
number = "5",

}

Thermal boundary characteristics of homo-/heterogeneous interfaces. / Heijmans, Koen; Pathak, Amar Deep; Solano-López, Pablo; Giordano, Domenico; Nedea, Silvia (Corresponding author); Smeulders, David.

In: Nanomaterials, Vol. 9, No. 5, 663, 01.05.2019.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Thermal boundary characteristics of homo-/heterogeneous interfaces

AU - Heijmans,Koen

AU - Pathak,Amar Deep

AU - Solano-López,Pablo

AU - Giordano,Domenico

AU - Nedea,Silvia

AU - Smeulders,David

PY - 2019/5/1

Y1 - 2019/5/1

N2 - The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1.65 × 10-9 to 3.38 × 10-9 m2K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.

AB - The interface of two solids in contact introduces a thermal boundary resistance (TBR), which is challenging to measure from experiments. Besides, if the interface is reactive, it can form an intermediate recrystallized or amorphous region, and extra influencing phenomena are introduced. Reactive force field Molecular Dynamics (ReaxFF MD) is used to study these interfacial phenomena at the (non-)reactive interface. The non-reactive interfaces are compared using a phenomenological theory (PT), predicting the temperature discontinuity at the interface. By connecting ReaxFF MD and PT we confirm a continuous temperature profile for the homogeneous non-reactive interface and a temperature jump in case of the heterogeneous non-reactive interface. ReaxFF MD is further used to understand the effect of chemical activity of two solids in contact. The selected Si/SiO2 materials showed that the TBR of the reacted interface is two times larger than the non-reactive, going from 1.65 × 10-9 to 3.38 × 10-9 m2K/W. This is linked to the formation of an intermediate amorphous layer induced by heating, which remains stable when the system is cooled again. This provides the possibility to design multi-layered structures with a desired TBR.

KW - Interface

KW - Kapitza resistance

KW - ReaxFF

KW - Thermal boundary resistance

UR - http://www.scopus.com/inward/record.url?scp=85066962421&partnerID=8YFLogxK

U2 - 10.3390/nano9050663

DO - 10.3390/nano9050663

M3 - Article

VL - 9

JO - Nanomaterials

T2 - Nanomaterials

JF - Nanomaterials

SN - 2079-4991

IS - 5

M1 - 663

ER -

Heijmans K, Pathak AD, Solano-López P, Giordano D, Nedea S, Smeulders D. Thermal boundary characteristics of homo-/heterogeneous interfaces. Nanomaterials. 2019 May 1;9(5). 663. Available from, DOI: 10.3390/nano9050663