Embrittlement of metal by solute segregation-induced amorphization

Hsiu Pin Chen, Rajiv K. Kalia, Efthimios Kaxiras, Gang Lu, Aiichiro Nakano, Ken Ichi Nomura, Adri C.T. Van Duin, Priya Vashishta, Zaoshi Yuan

Research output: Contribution to journalArticle

52 Citations (Scopus)

Abstract

Impurities segregated to grain boundaries of a material essentially alter its fracture behavior. A prime example is sulfur segregation-induced embrittlement of nickel, where an observed relation between sulfur-induced amorphization of grain boundaries and embrittlement remains unexplained. Here, 48×106-atom reactive-force-field molecular dynamics simulations provide the missing link. Namely, an order-of-magnitude reduction of grain-boundary shear strength due to amorphization, combined with tensile-strength reduction, allows the crack tip to always find an easy propagation path.

Original languageEnglish (US)
Article number155502
JournalPhysical Review Letters
Volume104
Issue number15
DOIs
StatePublished - Apr 16 2010

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embrittlement
solutes
grain boundaries
sulfur
metals
shear strength
crack tips
tensile strength
field theory (physics)
nickel
molecular dynamics
impurities
propagation
atoms
simulation

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Chen, H. P., Kalia, R. K., Kaxiras, E., Lu, G., Nakano, A., Nomura, K. I., ... Yuan, Z. (2010). Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters, 104(15), [155502]. https://doi.org/10.1103/PhysRevLett.104.155502
Chen, Hsiu Pin ; Kalia, Rajiv K. ; Kaxiras, Efthimios ; Lu, Gang ; Nakano, Aiichiro ; Nomura, Ken Ichi ; Van Duin, Adri C.T. ; Vashishta, Priya ; Yuan, Zaoshi. / Embrittlement of metal by solute segregation-induced amorphization. In: Physical Review Letters. 2010 ; Vol. 104, No. 15.
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Chen, HP, Kalia, RK, Kaxiras, E, Lu, G, Nakano, A, Nomura, KI, Van Duin, ACT, Vashishta, P & Yuan, Z 2010, 'Embrittlement of metal by solute segregation-induced amorphization', Physical Review Letters, vol. 104, no. 15, 155502. https://doi.org/10.1103/PhysRevLett.104.155502

Embrittlement of metal by solute segregation-induced amorphization. / Chen, Hsiu Pin; Kalia, Rajiv K.; Kaxiras, Efthimios; Lu, Gang; Nakano, Aiichiro; Nomura, Ken Ichi; Van Duin, Adri C.T.; Vashishta, Priya; Yuan, Zaoshi.

In: Physical Review Letters, Vol. 104, No. 15, 155502, 16.04.2010.

Research output: Contribution to journalArticle

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AB - Impurities segregated to grain boundaries of a material essentially alter its fracture behavior. A prime example is sulfur segregation-induced embrittlement of nickel, where an observed relation between sulfur-induced amorphization of grain boundaries and embrittlement remains unexplained. Here, 48×106-atom reactive-force-field molecular dynamics simulations provide the missing link. Namely, an order-of-magnitude reduction of grain-boundary shear strength due to amorphization, combined with tensile-strength reduction, allows the crack tip to always find an easy propagation path.

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Chen HP, Kalia RK, Kaxiras E, Lu G, Nakano A, Nomura KI et al. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters. 2010 Apr 16;104(15). 155502. https://doi.org/10.1103/PhysRevLett.104.155502