Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti3(ZnxAl1-x)C2 Solid Solutions

Abstract

Abstract: Using the first-principles density functional theory plane-wave pseudopotential method, the Ti₃(Zn_xAl_1-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(Zn_xAl_1-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(Zn_xAl_1-x)C₂ solid solutions are a thermodynamic, dynamic and mechanically stable brittle material in the doping concentration range studied. In addition, Ti₃(Zn_xAl_1-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(Zn_xAl_1-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.

Key words: Ti₃(Zn_xAl_1-x)C₂, MAX phase, low dimensional crystalline material, first-principle, electronic property, elastic property, phonon property

CLC Number:

O469

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(Zn_xAl_1-x)C₂ Solid Solutions[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 477-484.

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Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti₃(Zn_xAl_1-x)C₂ Solid Solutions

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