Applied Physics Letters · 2009 · 44 citations · 15 references
Natural SciencesMaterials EngineeringMaterials ScienceCondensed Matter PhysicsMaterials PhysicsSolid State PhysicsCompressive PropertiesDensity Functional TheoryMaterial ModelingNanomechanicsX-ray CrystallographyX-ray DiffractionBulk ModulusCompressibilityCompressive ModulusElastic ModuliMechanical Properties Of NanomaterialsSynchrotron DiffractionSynchrotron X-ray DiffractionSynchrotron X-ray Scattering
We investigate the compressibility of nanocrystalline tungsten carbide (nano-WC) using synchrotron x-ray diffraction. Nano-WC displays a bulk modulus (452 GPa) comparable to that of diamond; it is 10%–15% larger than previously reported values for bulk WC. This finding is consistent with a generalized model of nanocrystal with a compressed surface layer. The linear bulk moduli of nano-WC along a- and c-axes were determined to be 407 and 546 GPa, respectively. First-principles density functional theory (DFT) calculations confirm the experimental observations of an anisotropic linear compressibility and a lower bulk modulus for microsized WC.
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First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text