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Materials 2016, 9(9), 726;

Mechanical and Electronic Properties of XC6 and XC12

School of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, China
School of Microelectronics, Xidian University, Xi’an 710071, China
College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China
Authors to whom correspondence should be addressed.
Academic Editor: Martin O. Steinhauser
Received: 14 July 2016 / Revised: 14 August 2016 / Accepted: 22 August 2016 / Published: 25 August 2016
(This article belongs to the Special Issue Computational Multiscale Modeling and Simulation in Materials Science)
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A series of carbon-based superconductors XC6 with high Tc were reported recently. In this paper, based on the first-principles calculations, we studied the mechanical properties of these structures, and further explored the XC12 phases, where the X atoms are from elemental hydrogen to calcium, except noble gas atoms. The mechanically- and dynamically-stable structures include HC6, NC6, and SC6 in XC6 phases, and BC12, CC12, PC12, SC12, ClC12, and KC12 in XC12 phases. The doping leads to a weakening in mechanical properties and an increase in the elastic anisotropy. C6 has the lowest elastic anisotropy, and the anisotropy increases with the atomic number of doping atoms for both XC6 and XC12. Furthermore, the acoustic velocities, Debye temperatures, and the electronic properties are also studied. View Full-Text
Keywords: first-principles calculations; carbides; mechanical properties; elastic anisotropy first-principles calculations; carbides; mechanical properties; elastic anisotropy

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Wei, Q.; Zhang, Q.; Zhang, M. Mechanical and Electronic Properties of XC6 and XC12. Materials 2016, 9, 726.

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