Effect of point and grain boundary defects on the mechanical behavior of monolayer MoS2 under tension via atomistic simulations
KQ Dang, DE Spearot - Journal of Applied Physics, 2014 - pubs.aip.org
Atomistic simulation is used to study the structure and energy of defects in monolayer MoS 2
and the role of defects on the mechanical properties of monolayer MoS 2. First, energy
minimization is used to study the structure and energy of monosulfur vacancies positioned
within the bottom S layer of the MoS 2 lattice, and 60 symmetric tilt grain boundaries along
the zigzag and armchair directions, with comparison to experimental observations and
density functional theory calculations. Second, molecular dynamics simulations are used to …
and the role of defects on the mechanical properties of monolayer MoS 2. First, energy
minimization is used to study the structure and energy of monosulfur vacancies positioned
within the bottom S layer of the MoS 2 lattice, and 60 symmetric tilt grain boundaries along
the zigzag and armchair directions, with comparison to experimental observations and
density functional theory calculations. Second, molecular dynamics simulations are used to …
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