Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires

Teja Kuruganti; Pooran K. Joshi; Monojoy Goswami

doi:10.1016/j.matdes.2023.112502

Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires

Teja Kuruganti, Pooran K. Joshi, Monojoy Goswami

Research output: Contribution to journal › Article › peer-review

Abstract

The future flexible sensor technology will require low-temperature, fast processing 3D printing techniques that will rely heavily on the quality of nanoparticle (NP) Ink. Electrical conductivity has been found to decrease in majority of the 3D printed electronic wires. Herein we report a fundamental understanding in drop of electrical conductivity in processed silver (Ag) line wire, generally found in Ag-nanoparticle Ink, using large-scale atomistic molecular dynamics (MD) simulations of sintering of five different sizes of Ag NPs. To preserve the high conductivity of pure silver wires, the integrity of the pristine face-centered cubic (FCC) crystalline structure must be retained in the processed line wires. Simulations show that the pristine Ag FCC structures of the nanoparticles are not recovered after melting and resolidification, instead, the resolidified material is paracrystaline. The breakdown of pristine FCC structures might be the cause of the drop in conductivity of processed Ag wires. Simulation results suggest that the intermediate size nanoparticles retain highest percentage of the pristine silver face-centered cubic (FCC) structure after pulse treatments. Our results show that the most promising Ag-Ink should contain smaller to medium size silver NPs that can retain FCC structure after 3D printing of the Ag-Ink.

Original language	English
Article number	112502
Journal	Materials and Design
Volume	236
DOIs	https://doi.org/10.1016/j.matdes.2023.112502
State	Published - Dec 2023

Funding

This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).This work was sponsored by the U.S. Department of Energy (DOE) Building Technologies Office (BTO) and Office of Electricity (OE) under contract number DE-AC05-00OR22725 with UT-Battelle LLC. MD simulations used resources of the Oak Ridge Leadership Computing Facility at the ORNL, which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC05-00OR22725. Part of the MD simulations used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Scientific User Facility supported by the DOE Office of Science under Contract No. DE-AC02- 05CH11231. This manuscript has been authored by UT-Battelle, LLC , under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). This work was sponsored by the U.S. Department of Energy (DOE) Building Technologies Office (BTO) and Office of Electricity (OE) under contract number DE-AC05-00OR22725 with UT-Battelle LLC. MD simulations used resources of the Oak Ridge Leadership Computing Facility at the ORNL, which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC05-00OR22725 . Part of the MD simulations used resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Scientific User Facility supported by the DOE Office of Science under Contract No. DE-AC02- 05CH11231 .

Funders	Funder number
DOE Office of Scientific User Facility
DOE Public Access Plan
United States Government
U.S. Department of Energy
Office of Science	DE-AC02- 05CH11231
Oak Ridge National Laboratory
Building Technologies Office
Office of Electricity	DE-AC05-00OR22725
UT-Battelle

Keywords

Molecular dynamics simulations
Nanoparticle sintering
Printed electronics
Silver conductivity

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10.1016/j.matdes.2023.112502

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title = "Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires",

abstract = "The future flexible sensor technology will require low-temperature, fast processing 3D printing techniques that will rely heavily on the quality of nanoparticle (NP) Ink. Electrical conductivity has been found to decrease in majority of the 3D printed electronic wires. Herein we report a fundamental understanding in drop of electrical conductivity in processed silver (Ag) line wire, generally found in Ag-nanoparticle Ink, using large-scale atomistic molecular dynamics (MD) simulations of sintering of five different sizes of Ag NPs. To preserve the high conductivity of pure silver wires, the integrity of the pristine face-centered cubic (FCC) crystalline structure must be retained in the processed line wires. Simulations show that the pristine Ag FCC structures of the nanoparticles are not recovered after melting and resolidification, instead, the resolidified material is paracrystaline. The breakdown of pristine FCC structures might be the cause of the drop in conductivity of processed Ag wires. Simulation results suggest that the intermediate size nanoparticles retain highest percentage of the pristine silver face-centered cubic (FCC) structure after pulse treatments. Our results show that the most promising Ag-Ink should contain smaller to medium size silver NPs that can retain FCC structure after 3D printing of the Ag-Ink.",

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author = "Teja Kuruganti and Joshi, {Pooran K.} and Monojoy Goswami",

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year = "2023",

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N2 - The future flexible sensor technology will require low-temperature, fast processing 3D printing techniques that will rely heavily on the quality of nanoparticle (NP) Ink. Electrical conductivity has been found to decrease in majority of the 3D printed electronic wires. Herein we report a fundamental understanding in drop of electrical conductivity in processed silver (Ag) line wire, generally found in Ag-nanoparticle Ink, using large-scale atomistic molecular dynamics (MD) simulations of sintering of five different sizes of Ag NPs. To preserve the high conductivity of pure silver wires, the integrity of the pristine face-centered cubic (FCC) crystalline structure must be retained in the processed line wires. Simulations show that the pristine Ag FCC structures of the nanoparticles are not recovered after melting and resolidification, instead, the resolidified material is paracrystaline. The breakdown of pristine FCC structures might be the cause of the drop in conductivity of processed Ag wires. Simulation results suggest that the intermediate size nanoparticles retain highest percentage of the pristine silver face-centered cubic (FCC) structure after pulse treatments. Our results show that the most promising Ag-Ink should contain smaller to medium size silver NPs that can retain FCC structure after 3D printing of the Ag-Ink.

AB - The future flexible sensor technology will require low-temperature, fast processing 3D printing techniques that will rely heavily on the quality of nanoparticle (NP) Ink. Electrical conductivity has been found to decrease in majority of the 3D printed electronic wires. Herein we report a fundamental understanding in drop of electrical conductivity in processed silver (Ag) line wire, generally found in Ag-nanoparticle Ink, using large-scale atomistic molecular dynamics (MD) simulations of sintering of five different sizes of Ag NPs. To preserve the high conductivity of pure silver wires, the integrity of the pristine face-centered cubic (FCC) crystalline structure must be retained in the processed line wires. Simulations show that the pristine Ag FCC structures of the nanoparticles are not recovered after melting and resolidification, instead, the resolidified material is paracrystaline. The breakdown of pristine FCC structures might be the cause of the drop in conductivity of processed Ag wires. Simulation results suggest that the intermediate size nanoparticles retain highest percentage of the pristine silver face-centered cubic (FCC) structure after pulse treatments. Our results show that the most promising Ag-Ink should contain smaller to medium size silver NPs that can retain FCC structure after 3D printing of the Ag-Ink.

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Simulation of two nanoparticle melting to understand the conductivity drop of 3D-printed silver nanowires

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Keywords

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