First-principles calculation of the formation energy in MgO-CaO solid solutions

Article

关键词: COHERENT-POTENTIAL APPROXIMATION;    ELECTRONIC-STRUCTURE CALCULATIONS;    RANDOM ALLOYS;    OXIDES;    FERROELECTRICITY;    ORDER;   

DOI  :  10.1103/PhysRevB.65.092203

来源: SCIE

【 摘 要 】

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within 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, which is in agreement with the experimental phase diagram, which shows a miscibility gap.

【 授权许可】

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