Globally stable structures of LixZn (x = 1-4) compounds at high pressures

Physical Chemistry Chemical Physics : PCCP
Haixin BiYanming Ma

Abstract

Pressure can change the properties of atoms and bonding patterns, leading to the synthesis of novel compounds with interesting properties. The intermetallic lithium-zinc (Li-Zn) compounds have attracted increasing attention because of their fascinating mechanical properties and widespread applications in rechargeable Li-ion batteries. Using the effective CALYPSO searching method in combination with first-principles calculations, we theoretically investigated the LixZn (x = 1-4) compounds at pressures of 0 to 100 GPa. We found several stable structures with a variety of stoichiometries and the phase diagram on the Li-rich side under high pressure. The electronic structures of these compounds reveal transferred charges from lithium to zinc mainly fill Zn 4p states and compounds with negatively charged Zn atoms are dramatic. We also calculated the elastic constants to discuss their mechanical properties. Our results enrich the crystal structures of the Li-Zn system and provide a further understanding of structural features and their properties.

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Citations

May 29, 2019·Physical Chemistry Chemical Physics : PCCP·Zhao LiuDefang Duan
Jul 17, 2018·The Journal of Chemical Physics·Philip Dalladay-SimpsonRoss Howie
May 23, 2018·The Journal of Physical Chemistry Letters·Jack BinnsRoss T Howie

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