Investigation of exotic stable calcium carbides using theory and experiment

Yan-Ling Li (), Sheng-Nan Wang, Artem R. Oganov (), Huiyang Gou, Jesse S. Smith and Timothy A. Strobel ()
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Yan-Ling Li: Laboratory for Quantum Design of Functional Materials, School of Physics and Electronic Engineering, Jiangsu Normal University
Sheng-Nan Wang: State University of New York
Artem R. Oganov: State University of New York
Huiyang Gou: Geophysical Laboratory, Carnegie Institution of Washington
Jesse S. Smith: High Pressure Collaborative Access Team, Geophysical Laboratory, Carnegie Institution of Washington
Timothy A. Strobel: Geophysical Laboratory, Carnegie Institution of Washington

Nature Communications, 2015, vol. 6, issue 1, 1-9

Abstract: Abstract It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient to 100 GPa using variable-composition evolutionary structure predictions using the USPEX code. We find that Ca5C2, Ca2C, Ca3C2, CaC, Ca2C3 and CaC2 have stability fields on the phase diagram. Among these, Ca2C and Ca2C3 are successfully synthesized for the first time via high-pressure experiments with excellent structural correspondence to theoretical predictions. Of particular significance is the base-centred monoclinic phase (space group C2/m) of Ca2C, a quasi-two-dimensional metal with layers of negatively charged calcium atoms, and the primitive monoclinic phase (space group P21/c) of CaC with zigzag C4 groups. Interestingly, strong interstitial charge localization is found in the structure of R-3m-Ca5C2 with semi-metallic behaviour.

Date: 2015
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DOI: 10.1038/ncomms7974

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