Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries

Tatsumi, Hiroaki; Kao, C. R.; Nishikawa, Hiroshi

doi:https://doi.org/10.1016/j.matdes.2024.113576

Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries

Tatsumi, Hiroaki; Kao, C. R.; Nishikawa, Hiroshi

Materials and Design, 2025, 250, 113576

アクセス数:471件（2025-09-30 06:41 集計）

固定URL: https://hdl.handle.net/11094/100997

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タイトル	Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries
著者	NRID 1000000961757 1000000961757 ORCID 0000-0002-0561-3100 0000-0002-0561-3100 researchmap permalink hiroaki_tatsumi hiroaki_tatsumi Scopus Author ID 54914528200 54914528200 著者名 Tatsumi, Hiroaki
	著者名 Kao, C. R.
	NRID 1000090346180 1000090346180 ORCID 0000-0002-4363-9520 0000-0002-4363-9520 researchmap permalink read0191232 read0191232 Scopus Author ID 57219209494 57219209494 著者名 Nishikawa, Hiroshi
キーワード等	Atomistic modeling
	Cu–Cu solid-state bonding
	Grain boundaries (GBs)
	Molecular dynamics simulations
	Nanocrystalline (NC) structure
内容	Tatsumi H., Kao C.R., Nishikawa H.. Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries. Materials and Design 250, 113576 (2025); https://doi.org/10.1016/j.matdes.2024.113576.
抄録	Low-temperature Cu–Cu solid-state bonding is key for interconnect miniaturization and higher current densities in advanced semiconductor devices. Achieving reliable joints requires effective void closure at the interface, driven by diffusion. We employed molecular dynamics simulations to elucidate the dominant atomic transport mechanism enhancing void closure. We modeled two polycrystalline Cu structures with high-density boundaries—a randomly oriented nanocrystalline (NC) structure with high-density grain boundaries (GBs) and a unidirectional [111]-oriented columnar nanotwinned (NT) structure with high-density twin boundaries (TBs). Thermocompression bonding was simulated for both structures, with the bonding surfaces designed to replicate surface roughness. The NC structure exhibited significant atomic movement at the GBs with simultaneous grain coalescence, leading to early void closure. In contrast, the NT structure showed limited atomic movement and void closure, despite active surface diffusion. Potential energy analysis revealed that the NC structure's energy decreased significantly over time, promoting void closure, while the NT structure's quasi-stable energy state hindered this process. This was attributed to its high potential energy state, low activation energy for GB diffusion, and complex GB migration during grain coalescence at randomly oriented GBs. This study provides a deeper understanding of the GB-driven atomic transport mechanism that promotes void closure.
出版者	Elsevier Ltd
収録物名	Materials and Design
巻(号)	250
ページ	113576
刊行年月	2025-02-01
言語	英語
ハンドルURL	https://hdl.handle.net/11094/100997
PISSN	02641275
eISSN	18734197
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.matdes.2024.113576
アクセス権	open access
権利情報	This article is licensed under a Creative Commons Attribution 4.0 International License.
出版タイプ	Version of Record
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCTERMS.bibliographicCitation	Materials and Design. 2025, 250, p. 113576
DC.title	Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries
DC.creator	Tatsumi, Hiroaki
	Kao, C. R.
	Nishikawa, Hiroshi
DC.publisher	Elsevier Ltd
DC.language' scheme='DCTERMS.RFC1766	英語
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2025-02-01
DC.identifier	https://doi.org/10.1016/j.matdes.2024.113576
DC.subject	Atomistic modeling
	Cu–Cu solid-state bonding
	Grain boundaries (GBs)
	Molecular dynamics simulations
	Nanocrystalline (NC) structure
DC.description	Tatsumi H., Kao C.R., Nishikawa H.. Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries. Materials and Design 250, 113576 (2025); https://doi.org/10.1016/j.matdes.2024.113576.
DCTERMS.abstract	Low-temperature Cu–Cu solid-state bonding is key for interconnect miniaturization and higher current densities in advanced semiconductor devices. Achieving reliable joints requires effective void closure at the interface, driven by diffusion. We employed molecular dynamics simulations to elucidate the dominant atomic transport mechanism enhancing void closure. We modeled two polycrystalline Cu structures with high-density boundaries—a randomly oriented nanocrystalline (NC) structure with high-density grain boundaries (GBs) and a unidirectional [111]-oriented columnar nanotwinned (NT) structure with high-density twin boundaries (TBs). Thermocompression bonding was simulated for both structures, with the bonding surfaces designed to replicate surface roughness. The NC structure exhibited significant atomic movement at the GBs with simultaneous grain coalescence, leading to early void closure. In contrast, the NT structure showed limited atomic movement and void closure, despite active surface diffusion. Potential energy analysis revealed that the NC structure's energy decreased significantly over time, promoting void closure, while the NT structure's quasi-stable energy state hindered this process. This was attributed to its high potential energy state, low activation energy for GB diffusion, and complex GB migration during grain coalescence at randomly oriented GBs. This study provides a deeper understanding of the GB-driven atomic transport mechanism that promotes void closure.
DC.rights	This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	100997
citation_title	Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries
citation_author	Tatsumi, Hiroaki
	Kao, C. R.
	Nishikawa, Hiroshi
citation_publisher	Elsevier Ltd
citation_language	英語
citation_date	2025-02-01
citation_journal_title	Materials and Design
citation_volume	250
citation_firstpage	113576
citation_doi	https://doi.org/10.1016/j.matdes.2024.113576
citation_public_url	https://hdl.handle.net/11094/100997

Atomistic behavior of Cu–Cu solid-state bonding in polycrystalline Cu with high-density boundaries

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