材料科学
灰烬
氢
金属间化合物
相图
相(物质)
吉布斯自由能
亚稳态
热力学
三元运算
锂(药物)
冶金
合金
化学
有机化学
物理
计算机科学
程序设计语言
内分泌学
医学
作者
Song‐Mao Liang,Franziska Taubert,Artem Kozlov,Jürgen Seidel,Florian Mertens,Rainer Schmid‐Fetzer
标识
DOI:10.1016/j.intermet.2017.02.024
摘要
A consistent thermodynamic description of the Li-Si system and its extension to the Li-Si-H system is developed based on comprehensive Calphad-type assessment of all pertinent thermodynamic and phase equilibrium data. Key experiments were performed by measuring the equilibrium pressure for the hydrogenation of the lithium silicides at 773 K, 748 K and 723 K. The Gibbs energy functions of the Li-Si compounds developed in this work are validated by direct comparison of the predicted hydrogen pressure with experimental data. The interrelation of the hydrogen absorption pressure with the calculated Li-Si-H ternary phase diagram is also elucidated. The calculated Li-Si phase diagram, both on chemical potential and composition scale, is well supported by the entity of experimental data. In addition to the stable intermetallics Li17Si4, Li16.42Si4 (Li4.11Si), Li13Si4, Li7Si3, Li12Si7, LiSi also metastable Li15Si4 and an approximate for amorphous Si(Li) is included in the thermodynamic modeling. Qualitative prediction of open-circuit voltage curves during metastable lithiation/delithiation of Si as advanced anode material for Li-ion batteries at room temperature is made.
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