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Wei, Qun; Zhang, Meiguang; Yan, Haiyan, E-mail: weiaqun@163.com2016
AbstractAbstract
[en] A theoretical investigations on the stability, mechanical and electronic properties of Pbca-CN was performed by using first principle calculations. According to our calculations, Pbca-CN exhibits a large elastic anisotropy. The further mechanical calculations demonstrated that Pbca-CN shows high elastic moduli. Young's modulus of Pbca-CN is found to reach a maximum along [001] direction and a minimum along [100] direction. The ideal tensile and shear strength at large strains of Pbca-CN are also examined. The ideal shear strength along the weakest (100)[010] slip system is about 20 GPa, which shows Pbca-CN is not an intrinsic superhard material. - Highlights: • Pbca-CN is stable up to at least 100 GPa. • Pbca-CN exhibits a large elastic anisotropy. • Pbca-CN is an ultra-incompressible material. • The ideal strength calculations show that Pbca-CN is not an intrinsic superhard material.
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S0375-9601(16)30475-3; Available from http://dx.doi.org/10.1016/j.physleta.2016.07.052; Copyright (c) 2016 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
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