La_2BO_4(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 La_2BO_4(B:B-site Element) Series Mixed Conductor Materials

作　　者：任玉梅[1] 陈宁[1] 赵海雷[1] 王丽君[1] 李福燊[1] 

机构地区：[1]北京科技大学材料科学与工程学院,北京100083

出　　处：《无机材料学报》2013年第8期841-846,共6页Journal of Inorganic Materials

基　　金：国家重点基础研究发展计划(2012CB215405)~~

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。Following the current MGI （Material Genome Interactive） movement and based on the first-principles Density Functional Theory（DFT） calculation method, the K2NiF4 type 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 be- tween 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 ele- ments was found. This results is helpful for studying the B-doped ingredient optimization of synthesis for solid ox- ide fuel cells materials.

关 键 词：第一性原理 结合能 材料优化设计 材料基因组计划 

分 类 号：TG174[金属学及工艺—金属表面处理]