The heat capacity and entropy of the lithium silicides Li17Si4 and Li16.42Si4 in the temperature range from (2 to 873) K

Thomas, Daniel A.; Zeilinger, Michael; Grüner, Daniel; Hüttl, Regina; Seidel, Jürgen; Wolter, A. U. B.; Fässler, Thomas F.; Mertens, Florian

doi:10.1016/j.jct.2015.01.004

Cited by 18 publications

(2 citation statements)

References 41 publications

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“…Although there are plenty of theoretical and experimental studies on the Li-Si 8,9,[19][20][21][22][23][24][25][26][27][28][29][30][31] and Na-Si system, 6,17,18 study on the K-Si system is very limited. For the K-Si system, there are three known phases at ambient conditions: KSi, 32-34 K 12 Si 17 , 35 and K 8 Si 46 .…”

Section: Introductionmentioning

confidence: 99%

Structural diversity and electronic properties in potassium silicides

Hao

Huang

et al. 2018

The Journal of Chemical Physics

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Stable potassium silicides in the complete compositional landscape were systematically explored up to 30 GPa using the variable-composition evolutionary structure prediction method. The results show that KSi, KSi, KSi, KSi, KSi, KSi, KSi, KSi, and KSi have their stability fields in the phase diagram. The spatial dimensional diversity of polymerized silicon atoms (0D "isolated" anion, dimer, Si group, 1D zigzag chain, 2D layer, and 3D network) under the potassium sublattice was uncovered as silicon content increases. Especially, the 2D layered silicon presents interestingly a variety of shapes, such as the "4 + 6" ring, "4 + 8"ring, and 8-membered ring. K-Si bonding exhibits a mixed covalency and ionicity, while Si-Si bonding is always of covalent character. Semiconductivity or metallicity mainly depends on the form of sublattices and K:Si ratio, which allows us to find more semiconductors in the Si-rich side when closed-shell K cations are encompassed by polymerized Si. The semiconducting silicides present strong absorption in the infrared and visible light range. These findings open up the avenue for experimental synthesis of alkali metal-IVA compounds and potential applications as battery electrode materials or photoelectric materials.

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Section: Introductionmentioning

confidence: 99%

Structural diversity and electronic properties in potassium silicides

Hao

Huang

et al. 2018

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Measurements of the heat capacity of the solids and melts were performed inspired by the method already described by various authors. [39][40][41][42][43][44][45] In detail, about 120 mg of the sample were filled into standard stainless steel sample vessels. Using a nickel sealing the vessels were crimped tightly.…”

Section: Methodsmentioning

confidence: 99%