论文标题
M/A替代对金属间化合物MSN $ _2 $(M = Fe,Co; A = Li,NA)的影响
Influence of M/A substitution on material properties of intermetallic compounds MSn$_2$ (M = Fe, Co; A = Li, Na): A first-principles study
论文作者
论文摘要
铁和钴分烷化\ ce {msn2}(M = Fe,Co)被认为是锂和钠离子电池的有前途的转化型阳极材料,但它们的性质尚不清楚。在这项工作中,我们报告了对这些脱烷化物的结构,机械,晶格振动,电子和缺陷特性的碱金属(a = li,na)替代的第一原理研究。特别注意\ ce {fesn2}和\ ce {cosn2}之间的系统比较。我们的计算表明,M/A取代会诱导晶格的扩展和弹性常数的减少,而弹性常数比NA取代的宣布比LI更宣布,而且更改了\ ce {Fesn2}的弹性特性,从耐腐蚀性到脆性,而保留了\ ce {cosn2}的耐耐性。假想的声子频率模式仅出现在\ ce {fesn2}和\ ce {fenasn2},而m/a的替换会引起高频和低频区域之间的确定差距。我们对状态,带结构和费米表面的电子密度进行仔细的分析,从而深入了解\ ce {fesn2}和\ ce {cosn2}之间电子结构的差异。通过进一步计算缺陷形成能和碱离子扩散屏障,我们认为这项工作对于设计碱电池的转化型阳极材料很有用。
Iron and cobalt distannides \ce{MSn2} (M = Fe, Co) are regarded as a promising conversion-type anode material for lithium- and sodium-ion batteries, but their properties are not well understood. In this work, we report a first-principles study of alkali metal (A = Li, Na) substitutional effect on the structural, mechanical, lattice vibrational, electronic and defect properties of these distannides. Special attention is paid to systematic comparison between \ce{FeSn2} and \ce{CoSn2}. Our calculations reveal that M/A substitution induces a lattice expansion and decrease of elastic constants, which is more announced with Na substitution than Li, and moreover changes the elastic property of \ce{FeSn2} from ductile to brittle whereas preserves the ductility of \ce{CoSn2}. An imaginary phonon frequency mode appears only for \ce{FeSn2} and \ce{FeNaSn2}, and M/A substitution provokes a definite gap between high and low frequency regions. We perform a careful analysis of electronic density of states, band structures and Fermi surface, providing an insight into difference of electronic structures between \ce{FeSn2} and \ce{CoSn2}. With further calculation of defect formation energies and alkali ion diffusion barriers, we believe this work can be useful to design conversion-type anode materials for alkali-ion batteries.