Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys

Fu, Rong; Rui, Zhiyuan; Du, Jun Ping; Zhang, Shihao; Meng, Fan Shun; Ogata, Shigenobu

doi:https://doi.org/10.1016/j.jmst.2024.10.007

Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys

Fu, Rong; Rui, Zhiyuan; Du, Jun Ping et al.

Journal of Materials Science and Technology, 2025, 222, 290-303

Number of Access:615（2025-08-15 06:46 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/100206

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Title	Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys
Creator	CreatorName Fu, Rong
	CreatorName Rui, Zhiyuan
	ORCID 0000-0003-4585-1573 0000-0003-4585-1573 CreatorName Du, Jun Ping
	CreatorName Zhang, Shihao
	researchmap permalink mengfs-ou mengfs-ou CreatorName Meng, Fan Shun
	NRID 1000020273584 1000020273584 ORCID 0000-0002-9072-4496 0000-0002-9072-4496 researchmap permalink read0185246 read0185246 Scopus Author ID 7201796489 7201796489 CreatorName Ogata, Shigenobu
Subject	Atomistic simulation
	Crack
	Critical stress intensity factor
	Dislocation nucleation
	Temperature and loading rate sensitivity
	TiAl alloy
	Twin boundary
Description	Fu R., Rui Z., Du J.P., et al. Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys. Journal of Materials Science and Technology 222, 290 (2025); https://doi.org/10.1016/j.jmst.2024.10.007.
Abstract	This paper investigates the temperature and loading rate dependencies of the critical stress intensity factor (KIC) for dislocation nucleation at crack tips. We develop a new KIC formula with a generalized form by incorporating the atomistic reaction pathway analysis into Transition State Theory (TST), which captures the KIC of the first dislocation nucleation event at crack tips and its sensitivity to temperature and loading rates. We use this formula and atomistic modeling information to specifically calculate the KIC for quasi-two-dimensional crack tips located at various slant twin boundaries in nano-twinned TiAl alloys across a wide range of temperatures and strain rates. Our findings reveal that twinning dislocation nucleation at the crack tip dominates crack propagation when twin boundaries (TBs) are tilted at 15.79° and 29.5°. Conversely, when TBs tilt at 45.29°, 54.74°, and 70.53°, dislocation slip becomes the preferred mode. Additionally, at TB tilts of 29.5° and 70.53°, at higher temperatures above 800 K and typical experimental loading rates, both dislocation nucleation modes can be activated with nearly equal probability. This observation is particularly significant as it highlights scenarios that molecular dynamics simulations, due to their time scale limitations, cannot adequately explore. This insight underscores the importance of analyzing temperature and loading rate dependencies of the KIC to fully understand the competing mechanisms of dislocation nucleation and their impact on material behavior.
Publisher	Chinese Society of Metals
Source Title	Journal of Materials Science and Technology
Volume (Issue)	222
Page	290-303
Date of Issued	2025-07-01
Language	English
Handle URL	https://hdl.handle.net/11094/100206
PISSN	10050302
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1016/j.jmst.2024.10.007
Access Rights	open access
CopyRight	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCTERMS.bibliographicCitation	Journal of Materials Science and Technology. 2025, 222, p. 290-303
DC.title	Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys
DC.creator	Fu, Rong
	Rui, Zhiyuan
	Du, Jun Ping
	Zhang, Shihao
	Meng, Fan Shun
	Ogata, Shigenobu
DC.publisher	Chinese Society of Metals
DC.language' scheme='DCTERMS.RFC1766	English
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2025-07-01
DC.identifier	https://doi.org/10.1016/j.jmst.2024.10.007
DC.subject	Atomistic simulation
	Crack
	Critical stress intensity factor
	Dislocation nucleation
	Temperature and loading rate sensitivity
	TiAl alloy
	Twin boundary
DC.description	Fu R., Rui Z., Du J.P., et al. Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys. Journal of Materials Science and Technology 222, 290 (2025); https://doi.org/10.1016/j.jmst.2024.10.007.
DCTERMS.abstract	This paper investigates the temperature and loading rate dependencies of the critical stress intensity factor (KIC) for dislocation nucleation at crack tips. We develop a new KIC formula with a generalized form by incorporating the atomistic reaction pathway analysis into Transition State Theory (TST), which captures the KIC of the first dislocation nucleation event at crack tips and its sensitivity to temperature and loading rates. We use this formula and atomistic modeling information to specifically calculate the KIC for quasi-two-dimensional crack tips located at various slant twin boundaries in nano-twinned TiAl alloys across a wide range of temperatures and strain rates. Our findings reveal that twinning dislocation nucleation at the crack tip dominates crack propagation when twin boundaries (TBs) are tilted at 15.79° and 29.5°. Conversely, when TBs tilt at 45.29°, 54.74°, and 70.53°, dislocation slip becomes the preferred mode. Additionally, at TB tilts of 29.5° and 70.53°, at higher temperatures above 800 K and typical experimental loading rates, both dislocation nucleation modes can be activated with nearly equal probability. This observation is particularly significant as it highlights scenarios that molecular dynamics simulations, due to their time scale limitations, cannot adequately explore. This insight underscores the importance of analyzing temperature and loading rate dependencies of the KIC to fully understand the competing mechanisms of dislocation nucleation and their impact on material behavior.
DC.rights	This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
DC.format	100206
citation_title	Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys
citation_author	Fu, Rong
	Rui, Zhiyuan
	Du, Jun Ping
	Zhang, Shihao
	Meng, Fan Shun
	Ogata, Shigenobu
citation_publisher	Chinese Society of Metals
citation_language	English
citation_date	2025-07-01
citation_journal_title	Journal of Materials Science and Technology
citation_volume	222
citation_firstpage	290
citation_lastpage	303
citation_doi	https://doi.org/10.1016/j.jmst.2024.10.007
citation_public_url	https://hdl.handle.net/11094/100206

Temperature and loading-rate dependent critical stress intensity factor of dislocation nucleation from crack tip: Atomistic insights into cracking at slant twin boundaries in nano-twinned TiAl alloys

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