反钙钛矿结构Fe_3AlH的物理性能  

Physical properties of anti-perovskite Fe_3AlH

作　　者：王戎丞[1] 项朋[1] 董廷旭[1] 陶小马[1] 欧阳义芳[1] 

机构地区：[1]广西大学物理科学与工程技术学院,广西南宁530004

出　　处：《广西大学学报（自然科学版）》2010年第6期1032-1035,共4页Journal of Guangxi University（Natural Science Edition）

基　　金：国家自然科学基金重点项目(50831007);国家自然科学基金资助项目(50761002)

摘　　要：利用第一原理方法对Fe3Al和具有反钙钛矿结构的Fe3AlH的物理性能进行了计算,得到了Fe3Al和Fe3AlH分别处于顺磁和铁磁状态下的晶格常数、弹性性能和磁性,并对电子结构特性进行了分析。结果表明:铁磁状态下的晶格常数较顺磁状态下的晶格常数大,相应的体积模量变小。由B/G的比值可知,顺磁状态下的Fe3Al的韧性最好,并且Fe3Al和Fe3AlH都具有较好的韧性。H元素的引入使得Fe3Al的磁性有所降低,但体积模量略有增加。电子结构分析表明:磁性主要来自Fe-d态的贡献;在Fe3AlH中则呈现金属键和离子键共存现象。The physical properties of Fe3Al and anti-perovskite Fe3AlH were calculated by using first-principles method.The lattice constants,elastic constants and magnetic properties of Fe3Al and Fe3AlH at ferromagnetic（FM） and paramagnetic（PM） states were obtained.The results indicate that the lattice constants at ferromagnetic state are larger than those at paramagnetic state,but the bulk modulus with controversy tendency.The ductility of Fe3Al at paramagnetic state is the best among the considered alloys,and both of Fe3Al and Fe3AlH are ductile.The magnetic moment decreases and the bulk modulus increases with the addition of H.The electronic structures indicate that magnetic moment is mainly contributed from Fe-d.The bonding characteristic is a mixture of metallic and ionic bonds for Fe3AlH.

关 键 词：钙钛矿结构 磁性 弹性 电子结构 

分 类 号：O482.5[理学—固体物理] O733[理学—物理]