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Theoretical investigation of Zr2PbC, (V0.25Zr0.75)2PbC, (V0.5Zr0.5)2PbC, V0.75Zr0.25)2PbC, and V2PbC MAX phases: a DFT based study

Ahams, S. T. and Shaari, A. and Ahmed, R. and Abdul Pattah, N. F. and Idris, M. C. and Ul Haq, Bakhtiar (2021) Theoretical investigation of Zr2PbC, (V0.25Zr0.75)2PbC, (V0.5Zr0.5)2PbC, V0.75Zr0.25)2PbC, and V2PbC MAX phases: a DFT based study. Materials Today Communications, 27 . ISSN 2352-4928

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Official URL: http://dx.doi.org/10.1016/j.mtcomm.2021.102397


The structural, elastic, and electronic properties of new nanolaminates (V0.25Zr0.75)2PbC, (V0.5Zr0.5)2PbC, (V0.75Zr0.25)2PbC, and V2PbC are investigated for the first time by applying density functional theory. These properties are investigated at different V and Zr concentrations in Zr2PbC at ambient conditions. The fully relaxed and optimized structural parameters a (Å), c (Å), and V (Å3) maintain the dimensions of the parent material. Elastic constants Cij have been calculated to investigate the mechanical behaviour of these MAX compounds. The calculated elastic moduli show that Zr and, or V containing new MAX compounds are more anisotropic than the parent bulk Zr2PbC, with improved ductility. The compressibility, brittleness, and hardness (at V = 25% is seen to increase while it decreases in the V = 50%, 75%, and the bulk V2PbC MAX phases). The elastic constants results reveal an increment in their magnitude as the concentration of V increases. Moreover, the electronic band structure and total density of states (TDOS) of these MAX compounds experience considerable evolution due to changes in atomic concentrations. The electronic bands and TDOS depict metallic characteristics with impact largely from the Zr-4d and V-3d states. The density of states shows a significant increase at the Fermi level as the concentration of V in Zr2PbC is increased.

Item Type:Article
Uncontrolled Keywords:density of states, new MAX phases, stability
Subjects:Q Science > QC Physics
ID Code:94096
Deposited By: Yanti Mohd Shah
Deposited On:28 Feb 2022 21:31
Last Modified:28 Feb 2022 21:31

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