|First principles study of the elastic properties of Li2MnSiO4-ySy|
|L.; Li Zhu, L.; Cheng, T. M.; Xu, D. S.
|Source Publication||Journal of Materials Chemistry A
|Abstract||First principles calculations were performed to investigate the elastic properties of Li2MnSiO4-ySy (y = 0, 0.5, 1, 2, 4) with the aim of improving the structural stability of silicate materials during charge/discharge cycles. Computational results show that the material ductility has been overall improved by sulfur substitution for oxygen. In particular, the Pugh ratios B/G of MnSiO3S and MnSiO2S2 are 1.97 and 2.79, respectively, significantly larger than the critical value 1.75 that separates ductile and brittle materials. In this sense, the ductile-brittle transition during delithiation can be suppressed and the reversible deinsertion of two Li ions per formula unit would be achieved in Li2MnSiO4-ySy. This study provides an alternative way for improving the electrochemical performance of silicate materials.|
; li, lin] northeastern univ, coll sci, shenyang 110819, peoples r china. [cheng, taimin] shenyang univ chem technol, dept math & phys, shenyang 110142, peoples r china. [xu, dongsheng] chinese acad sci, inst met res, shenyang 110016, peoples r china.
; zhu, l (reprint author), northeastern univ, coll sci, shenyang 110819, peoples r china.
L.,Li Zhu, L.,Cheng, T. M.,et al. First principles study of the elastic properties of Li2MnSiO4-ySy[J]. Journal of Materials Chemistry A,2015,3(10):5449-5456.
L.,Li Zhu, L.,Cheng, T. M.,&Xu, D. S..(2015).First principles study of the elastic properties of Li2MnSiO4-ySy.Journal of Materials Chemistry A,3(10),5449-5456.
L.,et al."First principles study of the elastic properties of Li2MnSiO4-ySy".Journal of Materials Chemistry A 3.10(2015):5449-5456.
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