Theoretical Research on Optimization Dopant Regulation of La2BO4(B: B-site Element) Series Mixed Conductor Materials

doi:10.3724/SP.J.1077.2013.12589

Abstract

Abstract: Following the current MGI (Material Genome Interactive) movement and based on the first-principles Density Functional Theory(DFT) calculation method, the K₂NiF₄type La₂BO₄ as well as some other related virtual phases were calculated with B-site elements changed from the 4th to 6th periods. The total energy of these related virtual phases was obtained by geometry optimization task. By comparing the binding energy of virtual phases between the layered La₂BO₄ and the cubic LaBO₃, the influence of several important B-site elements (Fe, Co, Ni, Cu, Zn and Se) on structure stability of La₂BO₄ compounds was discussed. The results show that Cu is beneficial to the stability of La₂BO₄ phase, but not for Co, Ni and Fe elements in their synthesis process, and Fe was even trended to decompose to binary oxides. According to sufficient experimental data, the optimized stable area of B-doped elements was found. This results is helpful for studying the B-doped ingredient optimization of synthesis for solid oxide fuel cells materials.

Key words: first-principles, binding energy, optimized design of materials, MGI

CLC Number:

TG174

REN Yu-Mei, CHEN Ning, ZHAO Hai-Lei, WANG Li-Jun, LI Fu-Sen. Theoretical Research on Optimization Dopant Regulation of La₂BO₄(B: B-site Element) Series Mixed Conductor Materials[J]. Journal of Inorganic Materials, 2013, 28(8): 841-846.

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Theoretical Research on Optimization Dopant Regulation of La₂BO₄(B: B-site Element) Series Mixed Conductor Materials

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