典型文献
Identifying Hidden Li-Si-O Phases for Lithium-Ion Batteries via First-Principle Thermodynamic Calculations
文献摘要：
SiO-based materials are promising alloys and conversion-type anode materials for lithium-ion batteries and are recently found to be excellent dendrite-proof layers for lithium-metal batteries.However,only a small fraction of the Li-Si-O compositional space has been reported,significantly impeding the understanding of the phase transition mechanisms and the rational design of these materials both as anodes and as protection layers for lithium-metal anodes.Herein,we identify three new thermodynamically stable phases within the Li-Si-O ternary system(Li2SiOs,Li4SiO6,and Li4SiO8)in addition to the existing records via first-principle calculations.The electronic structure simulation shows that Li2SiOs and Li4SiO8 phases are metallic in nature,ensuring high electronic conductivity required as electrodes.Moduli calculations demonstrate that the mechanical strength of Li-Si-O phases is much higher than that of lithium metal.The diffusion barriers of interstitial Li range from 0.1 to 0.6 eV and the interstitial Li hopping serves as the dominating diffusion mechanism in the Li-Si-O ternary systems compared with vacancy diffusion.These findings provide a new strategy for future discovery of improved alloying anodes for lithium-ion batteries and offer important insight towards the understanding of the phase transformation mechanism of alloy-type protection layers on lithium-metal anodes.
文献关键词：
中图分类号：
作者姓名：
Jiale Qu;Chao Ning;Xiang Feng;Bonan Yao;Bo Liu;Ziheng Lu;Tianshuai Wang;Zhi Wei Seh;Siqi Shi;Qianfan Zhang
作者机构：
School of Materials Science and Engineering,Beihang University,Beijing 100191,China;College of Mathematics and Physics,Jinggangshan University,Ji'an 343009,China;Department of Materials Science&Metallurgy,University of Cambridge,Cambridge CB3 0FS,UK;Institute of Materials Research and Engineering,Agency for Science,Technology and Research(A*STAR),Singapore 138634,Singapore;School of Materials Science and Engineering,Shanghai University,Shanghai 200444,China
文献出处：
引用格式：
[1]Jiale Qu;Chao Ning;Xiang Feng;Bonan Yao;Bo Liu;Ziheng Lu;Tianshuai Wang;Zhi Wei Seh;Siqi Shi;Qianfan Zhang-.Identifying Hidden Li-Si-O Phases for Lithium-Ion Batteries via First-Principle Thermodynamic Calculations)[J].能源与环境材料（英文）,2022(03):865-871
A类：
Li2SiOs,Li4SiO6,Li4SiO8,Moduli
B类：
Identifying,Hidden,Phases,Lithium,Ion,Batteries,via,First,Principle,Thermodynamic,Calculations,materials,promising,alloys,conversion,type,lithium,batteries,recently,found,excellent,dendrite,proof,layers,However,only,small,fraction,compositional,space,been,reported,significantly,impeding,understanding,transition,mechanisms,rational,design,these,both,anodes,protection,Herein,identify,three,new,thermodynamically,stable,phases,within,ternary,addition,existing,records,first,principle,calculations,electronic,structure,simulation,shows,that,metallic,nature,ensuring,conductivity,required,electrodes,demonstrate,mechanical,strength,much,higher,than,diffusion,barriers,interstitial,range,from,eV,hopping,serves,dominating,systems,compared,vacancy,These,findings,provide,strategy,future,discovery,improved,alloying,offer,important,insight,towards,transformation
AB值：
0.521072
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