First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions

Details First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions First-principles Calculation of the Formation Energy in MgO-CaO Solid Solutions

2001-10-26

arxiv.org/abs/cond-mat/0110568v1

Physics

Condensed Matter

Materials Science

11 pages, 3 figures

Scientific paper

10.1103/PhysRevB.65.092203

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total energy on the unit cell volume the equilibrium lattice parameter and formation energy were determined for different solution compositions. The formation energy of the solid solutions is found to be positive that is in agreement with the experimental phase diagram, which shows a miscibility gap.

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