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- W2037014662 abstract "We have used molecular-dynamics simulations to calculate the elastic constants ${C}_{11}$, ${C}_{12}$, and ${C}_{44}$ of bcc sodium based on a pseudopotential model, at approximately zero pressure and for temperatures to near melting. Our procedure requires evaluation of average fluctuations of position and volume derivatives of the ion-ion interaction potential. The agreement with experiment is good for the magnitudes of ${C}_{11}$ and ${C}_{12}$, and for the temperature dependences of all three elastic constants. The calculated ${C}_{44}$ is consistently smaller than experiment, and we attribute this to a neglect of theoretical contributions of higher than second order in the pseudopotential. We find that important contributions to the pressure and elastic constants of a metal result from the strictly volume-dependent binding potential, and also from the volume dependence of the ion-ion interaction potential." @default.
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- W2037014662 title "Elastic constants of crystalline sodium from molecular dynamics" @default.
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- W2037014662 doi "https://doi.org/10.1103/physrevb.31.7662" @default.
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