An ab-initio analysis of the influence of knock-on-atom induced damage on the peak tensile strength of 3C-SiC grain boundaries
作者： You Sung Han , Vikas Tomar
关键词: Ultimate tensile strength 、 Car–Parrinello molecular dynamics 、 Bond strength 、 Kinetic energy 、 Composite material 、 Materials science 、 Grain boundary 、 Atom 、 Ab initio 、 Molecular dynamics
摘要: AbstractThe effect of knock-on atom induced damage on the peak tensile strength cubic silicon carbide (3C-SiC) is examined using an ab-initio simulation framework based Car–Parrinello molecular dynamics (CPMD) method. The examines impact caused by a with velocities corresponding to four different kinetic energy levels (50 eV, 500 eV, 1 keV, and 2 keV) in three SiC structure samples grain boundary (GB) configurations. Analyses show that structures decreases up 37% GBs due when compared case single crystalline under similar conditions. reveal new insights regarding influence bond change structures. It found function temperature, i...
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