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Negative Thermal Expansivity of Ice: Comparison of the Monatomic mW Model with the All-Atom TIP4P/2005 Water Model
2019
Crystals
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We calculate the thermal expansivity of ice I for the monatomic mW model using the quasi-harmonic approximation. It is found that the original mW model is unable to reproduce the negative thermal expansivity experimentally observed at low temperatures. A simple prescription is proposed to recover the negative thermal expansion by re-adjusting the so-called tetrahedrality parameter, λ. We investigate the relation between the λ value and the Grüneisen parameter to explain the origin of negative
doi:10.3390/cryst9050248
fatcat:3oqogx565zesbjl5mybxuhupju