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- W2045173214 abstract "The isothermal elastic compliances, stiffnesses, and bulk moduli of a Lennard-Jones solid organized into an fcc crystal structure (256 atoms in ${4}^{3}$ unit cells) have been calculated as a function of testing temperature (expressed as the mean kinetic energy per atom). Tests conducted in pure shear were used to determine ${mathit{S}}_{44}$ and ${mathit{C}}_{44}$=${mathit{G}}_{100}$, where 100 refers to crystallographic directions. Tests imposing axial elongation with fixed lateral dimensions established ${mathit{C}}_{11}$ and ${mathit{C}}_{12}$. Axial deformation with zero lateral pressure (a tension test) was used to determine ${mathit{S}}_{11}$, ${mathit{S}}_{12}$, ${mathit{E}}_{100}$ and ${ensuremath{nu}}_{100}$. This provided an independent set of results for comparison with the dilatational stiffnesses ${mathit{C}}_{11}$ and ${mathit{C}}_{12}$. The bulk modulus K was obtained by independent triaxial tension testing. The stiffnesses, compliances, and moduli were determined by regression analysis and digital filtering applied to combinations of the stress-tensor and strain-tensor data stored at each iteration during the constant-rate deformation experiments.While the cubic fcc Lennard-Jones solid expectedly obeys the Cauchy relations for central-force potentials, it is not isotropic, allowing ensuremath{nu} to take on values other than 1/4 as originally proposed by Poisson. The present calculations show ${ensuremath{nu}}_{100}$=0.347 for the fcc Lennard-Jones solid with a Young's modulus of ${mathit{E}}_{100}$=61.1ensuremath{varepsilon}/${mathrm{ensuremath{sigma}}}^{3}$, an initial (as indicated by superscript 0) shear modulus of ${mathit{G}}_{100}^{0}$=57.2ensuremath{varepsilon}/${mathrm{ensuremath{sigma}}}^{3}$, and an initial bulk modulus of ${mathit{K}}^{0}$=71.2ensuremath{varepsilon}/${mathrm{ensuremath{sigma}}}^{3}$ at zero temperature. The moduli all decreased with increasing temperature. Reuss, Voigt, and Hashin and Shtrikman [J. Mech. Phys. Solids 10, 335 (1962)] bounds on the isotropic elastic properties of polycrystalline aggregates of Lennard-Jones material were also determined. Computed values of the moduli are in reasonable agreement with experimental results for solid argon and crystalline polyethylene." @default.
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- W2045173214 date "1993-09-01" @default.
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- W2045173214 title "Elastic compliances and stiffnesses of the fcc Lennard-Jones solid" @default.
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- W2045173214 doi "https://doi.org/10.1103/physrevb.48.6795" @default.
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