Critical Analysis of an FeP Empirical Potential Employed to Study the Fracture of Metallic Glasses

YZ He and P Yi and ML Falk, PHYSICAL REVIEW LETTERS, 122, 035501 (2019).

DOI: 10.1103/PhysRevLett.122.035501

An empirical potential that has been widely used to perform molecular dynamics studies on the fracture behavior of FeP metallic glasses is shown to exhibit spinodal decomposition in the composition range commonly studied. The phosphorous segregation induces a transition from ductility to brittleness. During brittle fracture the atomically sharp crack tip propagates along a percolating path with higher P concentration. This embrittlement is observed to occur over a wide range of chemical compositions, and toughness decreases linearly with the degree of compositional segregation over the entire regime studied. Stable glass forming alloys that can be quenched at low quench rates do not, as a rule, exhibit such thermodynamically unstable behavior near to or above their glass transition temperatures. Hence, the microstructures exhibited in these simulations are unlikely to reflect the actual microstructures or fracture behaviors of the glassy alloys they seek to elucidate.

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