La2BO4(B:B位元素)系列混合导体掺杂成份优化规律研究

doi:10.3724/SP.J.1077.2013.12589

无机材料学报 ›› 2013, Vol. 28 ›› Issue (8): 841-846.DOI: 10.3724/SP.J.1077.2013.12589 CSTR: 32189.14.SP.J.1077.2013.12589

La₂BO₄(B:B位元素)系列混合导体掺杂成份优化规律研究

任玉梅, 陈宁, 赵海雷, 王丽君, 李福燊

(北京科技大学材料科学与工程学院, 北京 100083)

收稿日期:2012-09-18 修回日期:2012-12-27 出版日期:2013-08-20 网络出版日期:2013-07-15
作者简介:任玉梅(1986–), 女, 硕士. E-mail: ren_yu_mei@163.com
基金资助:
国家重点基础研究发展计划(2012CB215405)

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

REN Yu-Mei, CHEN Ning, ZHAO Hai-Lei, WANG Li-Jun, LI Fu-Sen

(School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China)

Received:2012-09-18 Revised:2012-12-27 Published:2013-08-20 Online:2013-07-15
About author:REN Yu-Mei. E-mail: ren_yu_mei@163.com
Supported by:
National Key Basic Research and Development Program of China(2012CB215405)

摘要/Abstract

摘要： 基于材料基因组计划(MGI)研究方式, 利用密度泛函理论(DFT)的第一性原理的总能量计算方法, 以K₂NiF₄型La₂BO₄(B:B位元素)相关的几种相结构为计算模型, 针对4~6周期48种B位金属元素替换, 进行几何优化的总能量计算, 得到这些相关虚拟相结构的结合能随元素的变化规律。通过层状相La₂BO₄与立方相LaBO₃的比较, 着重讨论了一些重要B位元素(Fe、Co、Ni、Cu、Zn、Se)对稳定La₂BO₄复合氧化物相稳定性的影响作用和趋势。结合相关的实验数据, 进一步讨论了掺杂B位元素的优化稳定区域。本定量分析方法为此类材料的合成和成份优化设计提供了一种行之有效的分析方法。

关键词: 第一性原理, 结合能, 材料优化设计, 材料基因组计划

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

中图分类号:

TG174

任玉梅, 陈宁, 赵海雷, 王丽君, 李福燊. La₂BO₄(B:B位元素)系列混合导体掺杂成份优化规律研究[J]. 无机材料学报, 2013, 28(8): 841-846.

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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La₂BO₄(B:B位元素)系列混合导体掺杂成份优化规律研究

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

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