Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates

Tatsumi, Hiroaki; Nitta, Shunya; Ito, Atsushi M.; Takayama, Arimichi; Takahashi, Makoto; Moon, Seongjae; Tsushima, Eiki; Nishikawa, Hiroshi

doi:https://doi.org/10.1016/j.actamat.2025.121813

Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates

Tatsumi, Hiroaki; Nitta, Shunya; Ito, Atsushi M. et al.

Acta Materialia, 2025, 304, 121813

アクセス数:8件（2026-02-15 22:22 集計）

固定URL: https://hdl.handle.net/11094/103702

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タイトル	Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates
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 Nitta, Shunya
	NRID 1000010581051 1000010581051 著者名 Ito, Atsushi M.
	NRID 1000070311206 1000070311206 著者名 Takayama, Arimichi
	NRID 1000010294133 1000010294133 researchmap permalink AB_MTakahashi AB_MTakahashi Scopus Author ID 55701142600 55701142600 著者名 Takahashi, Makoto
	著者名 Moon, Seongjae
	著者名 Tsushima, Eiki
	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	Electronic structure analysis
	First-principles calculation
	Metal–ceramic interface
	Orientation relationship (OR)
	Solid-state bonding
	Thermal cycling reliability
	TiN
	Work of adhesion
	β-Si₃N₄
内容	Tatsumi H., Nitta S., Ito A.M., et al. Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates. Acta Materialia 304, 121813 (2026); https://doi.org/10.1016/j.actamat.2025.121813.
抄録	This study elucidates the atomistic mechanisms governing the robust bonding between β-Si₃N₄ and Cu via a Ti-induced TiN interlayer employing an integrated experimental and computational approach. Density functional theory (DFT) calculations of the potential energy surfaces (PESs) of β-Si₃N₄ revealed a stronger chemical affinity of Ti compared with other metals. Following Ti deposition, the formation of TiN on β-Si₃N₄ was confirmed, and transmission electron microscopy (TEM) identified five distinct crystallographic orientation relationships (ORs) at the β-Si₃N₄/TiN interface. Lattice misfit analysis showed that all ORs exhibited minor mismatches, indicating a structurally adaptable interface. DFT-based adhesion energy calculations for representative ORs confirmed that these low-misfit configurations correspond to energetically stable interfaces exhibiting substantial work of adhesion. Electronic structure analyses revealed strong Ti–N bonds with both covalent and ionic character. These findings suggest that the system’s robustness stems from its inherent ability to form multiple, structurally coherent, and strongly bonded interfaces. Notably, thermal cycling tests confirmed the excellent interfacial reliability of the TiN-mediated Cu/β-Si₃N₄/Cu substrates, with a negligible delamination increase of less than 1% after 4500 cycles between –55 and 150 °C. This study provides direct atomistic insights into the Ti-mediated bonding mechanism and demonstrates the potential of the Cu–β-Si₃N₄ interface for high-reliability power electronics. Our integrated experimental–computational approach offers a framework for designing advanced metal–ceramic interfaces with optimized crystallographic alignment and adhesion properties.
出版者	Acta Materialia Inc
収録物名	Acta Materialia
巻(号)	304
ページ	121813
刊行年月	2025-12-11
言語	英語
ハンドルURL	https://hdl.handle.net/11094/103702
PISSN	13596454
関連情報 (isIdenticalTo)	DOI (出版社版) https://doi.org/10.1016/j.actamat.2025.121813
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
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	Acta Materialia. 2025, 304, p. 121813
DC.title	Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates
DC.creator	Tatsumi, Hiroaki
	Nitta, Shunya
	Ito, Atsushi M.
	Takayama, Arimichi
	Takahashi, Makoto
	Moon, Seongjae
	Tsushima, Eiki
	Nishikawa, Hiroshi
DC.publisher	Acta Materialia Inc
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2025-12-11
DC.identifier	https://doi.org/10.1016/j.actamat.2025.121813
DC.subject	Electronic structure analysis
	First-principles calculation
	Metal–ceramic interface
	Orientation relationship (OR)
	Solid-state bonding
	Thermal cycling reliability
	TiN
	Work of adhesion
	β-Si₃N₄
DC.description	Tatsumi H., Nitta S., Ito A.M., et al. Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates. Acta Materialia 304, 121813 (2026); https://doi.org/10.1016/j.actamat.2025.121813.
DCTERMS.abstract	This study elucidates the atomistic mechanisms governing the robust bonding between β-Si₃N₄ and Cu via a Ti-induced TiN interlayer employing an integrated experimental and computational approach. Density functional theory (DFT) calculations of the potential energy surfaces (PESs) of β-Si₃N₄ revealed a stronger chemical affinity of Ti compared with other metals. Following Ti deposition, the formation of TiN on β-Si₃N₄ was confirmed, and transmission electron microscopy (TEM) identified five distinct crystallographic orientation relationships (ORs) at the β-Si₃N₄/TiN interface. Lattice misfit analysis showed that all ORs exhibited minor mismatches, indicating a structurally adaptable interface. DFT-based adhesion energy calculations for representative ORs confirmed that these low-misfit configurations correspond to energetically stable interfaces exhibiting substantial work of adhesion. Electronic structure analyses revealed strong Ti–N bonds with both covalent and ionic character. These findings suggest that the system’s robustness stems from its inherent ability to form multiple, structurally coherent, and strongly bonded interfaces. Notably, thermal cycling tests confirmed the excellent interfacial reliability of the TiN-mediated Cu/β-Si₃N₄/Cu substrates, with a negligible delamination increase of less than 1% after 4500 cycles between –55 and 150 °C. This study provides direct atomistic insights into the Ti-mediated bonding mechanism and demonstrates the potential of the Cu–β-Si₃N₄ interface for high-reliability power electronics. Our integrated experimental–computational approach offers a framework for designing advanced metal–ceramic interfaces with optimized crystallographic alignment and adhesion properties.
DC.rights	This article is licensed under a Creative Commons Attribution 4.0 International License.
DC.format	103702
citation_title	Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates
citation_author	Tatsumi, Hiroaki
	Nitta, Shunya
	Ito, Atsushi M.
	Takayama, Arimichi
	Takahashi, Makoto
	Moon, Seongjae
	Tsushima, Eiki
	Nishikawa, Hiroshi
citation_publisher	Acta Materialia Inc
citation_language	英語
citation_date	2025-12-11
citation_journal_title	Acta Materialia
citation_volume	304
citation_firstpage	121813
citation_doi	https://doi.org/10.1016/j.actamat.2025.121813
citation_public_url	https://hdl.handle.net/11094/103702

Experimental and first-principles insights into Ti-mediated Cu–Si₃N₄ interfaces for high-reliability electronic substrates

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