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 journalArticlepeer-review

67 Scopus citations


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
Issue number15
StatePublished - Apr 16 2010

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy


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