title: Embrittlement of metal by solute segregation-induced amorphization.
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, 48x10(6)-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.
authors.affiliation: Collaboratory for Advanced Computing and Simulations, Department of Physics & Astronomy, University of Southern California, Los Angeles, California 90089-0242, USA.
authors.forename: Hsiu-Pin
authors.initials: HP
authors.lastname: Chen
authors.forename: Rajiv K
authors.initials: RK
authors.lastname: Kalia
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras
authors.forename: Gang
authors.initials: G
authors.lastname: Lu
authors.forename: Aiichiro
authors.initials: A
authors.lastname: Nakano
authors.forename: Ken-ichi
authors.initials: K
authors.lastname: Nomura
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Priya
authors.initials: P
authors.lastname: Vashishta
authors.forename: Zaoshi
authors.initials: Z
authors.lastname: Yuan