Electronic structure and elastic constants of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys: A first-principles study |
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| Authors: | Wenxia Feng Shouxin Cui Haiquan Hu Guiqing Zhang Zengtao Lv |
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| Institution: | a School of Physics Science and Information Technology, Liaocheng University, Liaocheng 252059, PR China
b Key Laboratory of Optical Communication Science and Technology of Shandong, Liaocheng 252059, PR China |
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| Abstract: | The structural, electronic and elastic properties of TiCxN1−x, ZrxNb1−xC and HfCxN1−x alloys have been investigated by using the plane-wave pseudopotential method within the density-functional theory. The calculations indicate that the variations of the equilibrium lattice constants and bulk modulus with the composition are found to be linear. The calculated elastic constants C44 and shear constants as a function of alloy concentration reveal the anisotropic hardness of these compounds. The partial and total density of states (DOS) for the binary and ternary compounds had been obtained, and the metallic behavior of these alloys had been confirmed by the analysis of DOS. |
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| Keywords: | Transition metal carbides and nitrides Electronic properties Elastic constants Ab initio |
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