Grain boundary energy and relative ion damage: experimental observation and molecular dynamics simulation
AK Revelly and G Monpara and RP Singh and AS Panwar and KVM Krishna and R Tewari and D Srivastava and GK Dey and I Samajdar, PHILOSOPHICAL MAGAZINE LETTERS, 94, 601-608 (2014).
In large-grained (>1 mm grain size), high-purity (200 ppm of oxygen as major impurity), single-phase Zirconium: a combination of thermal grooving and molecular statics (MS) enabled measurements of gamma GB (grain boundary energy). Controlled focused ion beam damage, with Ga+ (galium) ions, provided a clear scaling between gamma GB and damage kinetics. The latter was obtained through direct observations on apparent grain boundary width by high-resolution electron backscattered diffraction. MS simulations were also used to create tilt boundaries of different gamma GB. Molecular dynamics, on the other hand, simulated grain boundary damage through Ga+ ion implantation. Simulations, capturing the momentum transfer, reproduced a qualitatively similar trend of gamma GB dependence of experimental ion damage.
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