Phase diagram of MgO from density-functional theory and molecular-dynamics simulations
نویسندگان
چکیده
منابع مشابه
The Phase Diagram of MgO from Density Functional Theory and Molecular Dynamics Simulations
We use rst principles methods (no empirical parameters) to establish the phase diagram for the B1(NaCl), B2(CsCl), and liquid phases of MgO. We used density functional theory (DFT) with the generalized gradient approximation (GGA) to predict the equation-of-state [volume versus pressure (V (P ))] at 0 K for MgO in the low density B1 (NaCl) phase and the high density B2 (CsCl) phase. We nd a pre...
متن کاملPhase diagram of MgO from density-functional theory and molecular-dynamics simulations
We use first-principles methods ~no empirical parameters! to establish the phase diagram for the B1~NaCl!, B2~CsCl!, and liquid phases of MgO. We used density-functional theory with the generalized gradient approximation to predict the equation-of-state @volume versus pressure „V(P)...# at 0 K for MgO in the low-density B1 ~NaCl! phase and the high-density B2 ~CsCl! phase. We find a pressure-in...
متن کاملCALTECH ASCI TECHNICAL REPORT 116 cit-asci-tr116 Reply to "Comment on 'The Phase Diagram of MgO from Density Functional Theory and Molecular Dynamics Simulations' "
In answer to a Comment by Belonoshko [Phys. Rev. B (to be published)], we show that the B1-liquid melting curve of MgO obtained using two-phase simulations is in good agreement with the published one obtained using the Clausius-Clapeyron equation in conjunction with separate single phase calculations of liquid and solid. The main point of the Comment by Belonoshko [1] regards the calculation of...
متن کاملMelting slope of MgO from molecular dynamics and density functional theory.
We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure--a quantity for which a serious disagreement between theory and experiment has existed for almost 15 years. We find reasonable agreement with previous DFT results and with ...
متن کاملPhase diagram and electrical conductivity of high energy-density water from density functional theory.
The electrical conductivity and structure of water between 2000-70,000 K and 0.1-3.7 g/cm3 is studied by finite temperature density functional theory (DFT). Proton conduction is investigated quantitatively by analyzing diffusion, the pair-correlation function, and Wannier center locations, while the electronic conduction is calculated in the Kubo-Greenwood formalism. The conductivity formulatio...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 1999
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.60.15084