Molecular dynamics simulation of triaxial compression of C60 and C80 solids
Source abstract
Abstract
Abstract Present work investigates the triaxial compression behavior of face-centered cubic C60 and C80 solids using molecular dynamics simulation. Second-generation empirical bond-order potential governs the atomic interactions within a C60 or C80 molecule, whereas van der Waals potential dominates the interactions between C60 or C80 molecules. The equilibrium lattice spacings for C60 and C80 solids are obtained as 14.26 A and 15.56 A, respectively. Investigation focuses on the effects of: (i) van der Waals potential, (ii) temperature and (iii) loading rate, on the bulk moduli and hydrostatic stress vs. volumetric strain curves of C60 and C80 solids. Our results showed that these properties are dependent on loading rate and the choice of van der Waals potential, but insensitive to temperature change.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Fullerene Chemistry and Applications · Graphene research and applications · Boron and Carbon Nanomaterials Research
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (21)
Show source-provided references
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