The Melting Curve and Premelting of MgO

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dc.creatorCohen, R. E.
dc.creatorWeitz, J. S.
dc.date1996-05-03
dc.date.accessioned2026-07-07T09:15:53Z
dc.date.available2026-07-07T09:15:53Z
dc.descriptionThe melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting curve simulations were performed with periodic boundary conditions with cells up to 512 atoms using the ab-initio Variational Induced Breathing (VIB) model. The melting curve was obtained by computing $% ΔH_m$ and $ΔV_m$ and integrating the Clapeyron equation. Our $% ΔH_m$ is in agreement with previous estimates and we obtain a reasonable $ΔV_m$, but our melting slope dT/dP (114 K/GPa) is three times greater than that of Zerr and Boehler [1994] (35 K/GPa), suggesting a problem with the experimental melting curve, or an indication of exotic, non-ionic behavior of MgO liquid. We computed $S(q,ω)$ from simulations of 1000 atom clusters using the Potential Induced Breathing (PIB) model. A low frequency peak in the dynamical structure factor $% S(q,ω)$ arises below the melting point which appears to be related to the onset of bulk many-atom diffusive exchanges. These exchanges may help destabilize the crystalline state and be related to intrinsic crystalline instability suggested in earlier simulations.
dc.descriptionProceedings US Japan Seminar '96 High Pressure-Temperature Research: Properties of Earth and Planetary Materials, 17 pages plus 7 figures, latex, agums style (available from ftp://192.102.233.2/agutex/)
dc.identifierhttps://arxiv.org/abs/mtrl-th/9605001
dc.identifierhttp://arxiv.org/abs/mtrl-th/9605001
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/153174
dc.subjectMaterials Science
dc.titleThe Melting Curve and Premelting of MgO
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