Journal of Synthetic Crystals, Volume. 51, Issue 3, 477(2022)
Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti3(ZnxAl1-x)C2 Solid Solutions
Using the first-principles density functional theory plane-wave pseudopotential method, the Ti3(ZnxAl1-x)C2 structure, energy, phonon properties, electronic properties and elastic properties were systematically studied by projector augmented wave (PAW) and generalized gradient approximation (GGA). The structure model of Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions were constructed by substituting Zn for Al element at A position in Ti3AlC2 crystal of MAX phase. The calculation analysis shows that Ti3(ZnxAl1-x)C2 solid solutions are a thermodynamic, dynamic and mechanically stable brittle material in the doping concentration range studied. In addition, Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions are metallic. The electronic density of states at Fermi level mainly contributes from the Ti-3d state, and possesses the comprehensive properties of ionic, covalent and metallic bonds. The conductivity and plasticity of Ti3(ZnxAl1-x)C2(x=0, 0.25, 0.5, 0.75, 1) solid solutions are enhanced to some extent with the increase of Zn doping concentration.
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DENG Feiran, XU Min, MIAO Feng, HUANG Yi, FENG Shiquan, SONG Mingze, XIAO Chenda, LIN Yuanyuan, LI Huimin. Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti3(ZnxAl1-x)C2 Solid Solutions[J]. Journal of Synthetic Crystals, 2022, 51(3): 477
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Received: Oct. 29, 2021
Accepted: --
Published Online: Apr. 21, 2022
The Author Email: Feiran DENG (17740963062@163.com)
CSTR:32186.14.